# 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:  CaO3Si parawollastonite S33(II)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_mP60_14_3e_9e_3e-001

# Last updated on 2024/08/01

data_Ca12O36Si12
_pd_phase_name Ca12O36Si12
_cell_length_a  7.0660000000
_cell_length_b  7.3200000000
_cell_length_c  15.4260000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  95.4041700000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+1/2,z+1/2
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
Ca1 1.0000000000 0.0288000000 0.6242000000 0.7518000000  Biso 1.0 Ca 4 e
Ca2 1.0000000000 0.2603000000 0.3735000000 0.5989000000  Biso 1.0 Ca 4 e
Ca3 1.0000000000 0.2636000000 0.8791000000 0.6013000000  Biso 1.0 Ca 4 e
O10 1.0000000000 0.5940000000 0.8038000000 0.6358000000  Biso 1.0 O 4 e
O11 1.0000000000 0.5933000000 0.4467000000 0.6367000000  Biso 1.0 O 4 e
O12 1.0000000000 0.7233000000 0.1245000000 0.6094000000  Biso 1.0 O 4 e
O4 1.0000000000 0.3315000000 0.6253000000 0.7000000000  Biso 1.0 O 4 e
O5 1.0000000000 0.6969000000 0.6241000000 0.7844000000  Biso 1.0 O 4 e
O6 1.0000000000 0.9672000000 0.8603000000 0.6510000000  Biso 1.0 O 4 e
O7 1.0000000000 0.9652000000 0.3843000000 0.6527000000  Biso 1.0 O 4 e
O8 1.0000000000 0.7612000000 0.8774000000 0.4914000000  Biso 1.0 O 4 e
O9 1.0000000000 0.7653000000 0.3824000000 0.4922000000  Biso 1.0 O 4 e
Si13 1.0000000000 0.7687000000 0.9093000000 0.5924000000  Biso 1.0 Si 4 e
Si14 1.0000000000 0.7687000000 0.3402000000 0.5925000000  Biso 1.0 Si 4 e
Si15 1.0000000000 0.5568000000 0.6239000000 0.6984000000  Biso 1.0 Si 4 e
