# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Cl2H12MgO6 bischofite J17

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B12CD6_mC42_12_i_2i2j_a_ij-001

# Last updated on 2024/08/01

data_Cl4H24Mg2O12
_pd_phase_name Cl4H24Mg2O12
_cell_length_a  9.8607000000
_cell_length_b  7.1071000000
_cell_length_c  11.9152857262
_cell_angle_alpha  90.0000000000
_cell_angle_beta  149.4264415182
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Mg6 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 2 a
Cl1 1.0000000000 0.9298000000 -0.0000000000 0.6122000000  Biso 1.0 Cl 4 i
H2 1.0000000000 0.4955000000 0.0000000000 0.2583000000  Biso 1.0 H 4 i
H3 1.0000000000 0.2776000000 0.0000000000 0.0083000000  Biso 1.0 H 4 i
O7 1.0000000000 0.3114000000 0.0000000000 0.1095000000  Biso 1.0 O 4 i
H4 1.0000000000 0.7993000000 0.7997000000 0.2784000000  Biso 1.0 H 8 j
H5 1.0000000000 0.6990000000 0.6984000000 0.3151000000  Biso 1.0 H 8 j
O8 1.0000000000 0.6804000000 0.7067000000 0.2233000000  Biso 1.0 O 8 j
