# 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:  Ca(H2O)0.5O4S bassanite H47

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C9D2_mC90_5_ab2c_3c_a13c_3c-001

# Last updated on 2024/08/01

data_Ca12H12O54S12
_pd_phase_name Ca12H12O54S12
_cell_length_a  17.5129732991
_cell_length_b  6.9312000000
_cell_length_c  12.6919004725
_cell_angle_alpha  90.0000000000
_cell_angle_beta  136.6247809660
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -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
Ca2 1.0000000000 -0.0000000000 0.4553000000 -0.0000000000  Biso 1.0 Ca 2 a
O8 1.0000000000 -0.0000000000 0.0985000000 -0.0000000000  Biso 1.0 O 2 a
Ca1 1.0000000000 0.0000000000 0.4553000000 0.5000000000  Biso 1.0 Ca 2 b
Ca3 1.0000000000 0.7724000000 0.7724000000 0.9391000000  Biso 1.0 Ca 4 c
Ca4 1.0000000000 0.7276000000 0.2724000000 0.5609000000  Biso 1.0 Ca 4 c
H5 1.0000000000 0.9280000000 0.1710000000 0.9280000000  Biso 1.0 H 4 c
H6 1.0000000000 0.0500000000 0.8070000000 0.3830000000  Biso 1.0 H 4 c
H7 1.0000000000 0.1210000000 0.0230000000 0.4540000000  Biso 1.0 H 4 c
O10 1.0000000000 0.1291000000 0.7260000000 0.1464000000  Biso 1.0 O 4 c
O11 1.0000000000 0.7985000000 0.9435000000 0.6492000000  Biso 1.0 O 4 c
O12 1.0000000000 0.2985000000 0.4435000000 0.1492000000  Biso 1.0 O 4 c
O13 1.0000000000 0.0725000000 0.3306000000 0.7565000000  Biso 1.0 O 4 c
O14 1.0000000000 0.0725000000 0.3306000000 0.2565000000  Biso 1.0 O 4 c
O15 1.0000000000 0.7538000000 0.1185000000 0.9094000000  Biso 1.0 O 4 c
O16 1.0000000000 0.2538000000 0.6185000000 0.4094000000  Biso 1.0 O 4 c
O17 1.0000000000 0.6824000000 0.8102000000 0.6713000000  Biso 1.0 O 4 c
O18 1.0000000000 0.1824000000 0.3102000000 0.1713000000  Biso 1.0 O 4 c
O19 1.0000000000 0.0639000000 0.5714000000 0.3861000000  Biso 1.0 O 4 c
O20 1.0000000000 0.0639000000 0.5714000000 0.8861000000  Biso 1.0 O 4 c
O21 1.0000000000 0.0493000000 0.9508000000 0.3826000000  Biso 1.0 O 4 c
O9 1.0000000000 0.6291000000 0.2260000000 0.6464000000  Biso 1.0 O 4 c
S22 1.0000000000 0.2248000000 0.7752000000 0.3081000000  Biso 1.0 S 4 c
S23 1.0000000000 -0.0000000000 0.4496000000 0.7500000000  Biso 1.0 S 4 c
S24 1.0000000000 0.2752000000 0.2752000000 0.1919000000  Biso 1.0 S 4 c
