Hauyne [(Na$_{0.5}$Ca$_{0.3}$K$_{0.2}$)$_{8}$(Al$_{6}$Si$_{6}$O$_{24}$)(SO$_{4}$)$_{1.5}$, $S6_{9}$] Structure: A3B4C4D4E16F4G3_cP76_218_c_e_e_e_ei_e_d-001
| Prototype | Al$_{6}$Ca$_{2.4}$K$_{1.6}$Na$_{4}$O$_{30}$S$_{1.5}$Si$_{6}$ |
| AFLOW prototype label | A3B4C4D4E16F4G3_cP76_218_c_e_e_e_ei_e_d-001 |
| Strukturbericht designation | $S6_{9}$ |
| Mineral name | hauyne |
| ICSD | 24441 |
| Pearson symbol | cP76 |
| Space group number | 218 |
| Space group symbol | $P\overline{4}3n$ |
| AFLOW prototype command |
aflow --proto=A3B4C4D4E16F4G3_cP76_218_c_e_e_e_ei_e_d-001
--params=$a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}$ |
- (Gottfried, 1937) used the work of (Machatschki, 1934) for Strukturbericht label $S6_{9}$. We have used the updated 153K data of (Hassan, 1991).
- (Machatschki, 1934) puts the sodium, calcium, and potassium atoms at the same (8e) Wyckoff position, with partial occupancies of approximately Na$_{0.75}$Ca$_{0.25}$ and a trace of calcium. The sample studied by (Hassan, 1991) was found to have the three atoms at slightly different (8e) positions, with 54% sodium occupation, 30% calcium occupation, and 20% potassium occupation.
- (Machatschki, 1934) put the sulfur atom at the origin, Wyckoff position (2a), and assumed that there were two SO$_{4}$ molecules per formula unit. (Hassan, 1991) found that there were statistically only 1.5 molecules per formula unit, and that the sulfur atom was slightly displaced from the origin to a (8e) site, where each atomic position was occupied only 19% of the time. The corresponding (8e) oxygen site (O-I in our notation, O2 in Hassan) is only occupied 75% of the time to maintain the SO$_{4}$ stoichiometry.
- We shifted the origin of (Hassan, 1991) so that the resulting atomic positions are close to those reported by (Machatschki, 1934). The later structure can be recovered from the former by moving all of the sodium, calcium, and potassium atoms to the same Wyckoff position, moving the sulfur atom to the origin, Wyckoff position (2a), and adjusting the occupation of each site appropriately.
- The 153K data presented in (Downs, 2003) has errors in the $z$ coordinates of the CaC$_{2}$ (our Ca) and O2 (our O-I) atoms. In both cases, the $z$ coordinate should be the same as the $x$ and $y$ coordinates.
- The AFLOW label models the structure as if the sites were fully occupied.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6c) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6c) | Al I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6c) | Al I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6c) | Al I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6c) | Al I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6c) | Al I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6d) | Si I |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6d) | Si I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (6d) | Si I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (6d) | Si I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6d) | Si I |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6d) | Si I |
| $\mathbf{B_{13}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{14}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{15}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{16}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{17}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{19}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{20}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Ca I |
| $\mathbf{B_{21}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{22}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{23}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{24}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{25}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{26}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{27}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{28}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | K I |
| $\mathbf{B_{29}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{30}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{31}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{32}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{33}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{34}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{35}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{36}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | Na I |
| $\mathbf{B_{37}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{38}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{39}}$ | = | $- x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{40}}$ | = | $x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{41}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{42}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{43}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{44}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{45}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}+a x_{7} \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{46}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}+a x_{7} \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{47}}$ | = | $- x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}- a x_{7} \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{48}}$ | = | $x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}- a x_{7} \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{49}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{50}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{51}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{52}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | S I |
| $\mathbf{B_{53}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+a z_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{54}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}+a z_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{55}}$ | = | $- x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}- a z_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{56}}$ | = | $x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}- a z_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{57}}$ | = | $z_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+y_{8} \, \mathbf{a}_{3}$ | = | $a z_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}+a y_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{58}}$ | = | $z_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- y_{8} \, \mathbf{a}_{3}$ | = | $a z_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}- a y_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{59}}$ | = | $- z_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+y_{8} \, \mathbf{a}_{3}$ | = | $- a z_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}+a y_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{60}}$ | = | $- z_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}- y_{8} \, \mathbf{a}_{3}$ | = | $- a z_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}- a y_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{61}}$ | = | $y_{8} \, \mathbf{a}_{1}+z_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}+a z_{8} \,\mathbf{\hat{y}}+a x_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{62}}$ | = | $- y_{8} \, \mathbf{a}_{1}+z_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}+a z_{8} \,\mathbf{\hat{y}}- a x_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{63}}$ | = | $y_{8} \, \mathbf{a}_{1}- z_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}- a z_{8} \,\mathbf{\hat{y}}- a x_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{64}}$ | = | $- y_{8} \, \mathbf{a}_{1}- z_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}- a z_{8} \,\mathbf{\hat{y}}+a x_{8} \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{65}}$ | = | $\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{66}}$ | = | $- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{67}}$ | = | $\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{68}}$ | = | $- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{69}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{70}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{71}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{72}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{73}}$ | = | $\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{74}}$ | = | $\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{75}}$ | = | $- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
| $\mathbf{B_{76}}$ | = | $- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24i) | O II |
References
- I. Hassan and H. D. Grundy, The Crystal Structure of Hauyne at 293 and 153 K, Can. Mineral. 29, 123–130 (1991).
- F. Machatschki, Kristallstruktur von Nauyn und Nosean, Zbl. Mineral. Geol. und Paläont. A pp. 136–144 (1934).
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
Prototype Generator
aflow --proto=A3B4C4D4E16F4G3_cP76_218_c_e_e_e_ei_e_d --params=$a,x_{3},x_{4},x_{5},x_{6},x_{7},x_{8},y_{8},z_{8}$