# 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:  Cd3H16O20S3 H420

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B16C20D3_mC168_15_ef_8f_10f_ef-001

# Last updated on 2024/08/01

data_Cd12H64O80S12
_pd_phase_name Cd12H64O80S12
_cell_length_a  14.8180000000
_cell_length_b  11.9030000000
_cell_length_c  18.5824328008
_cell_angle_alpha  90.0000000000
_cell_angle_beta  149.6499744964
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
Cd1 1.0000000000 -0.0000000000 0.6963700000 0.2500000000  Biso 1.0 Cd 4 e
S21 1.0000000000 -0.0000000000 0.2582800000 0.2500000000  Biso 1.0 S 4 e
Cd2 1.0000000000 0.4394300000 0.6551100000 0.0350000000  Biso 1.0 Cd 8 f
H10 1.0000000000 0.7120000000 0.5500000000 0.4020000000  Biso 1.0 H 8 f
H3 1.0000000000 0.0490000000 0.5020000000 0.7160000000  Biso 1.0 H 8 f
H4 1.0000000000 0.9460000000 0.4590000000 0.6010000000  Biso 1.0 H 8 f
H5 1.0000000000 0.4070000000 0.8290000000 0.4060000000  Biso 1.0 H 8 f
H6 1.0000000000 0.3300000000 0.8250000000 0.3090000000  Biso 1.0 H 8 f
H7 1.0000000000 0.7330000000 0.5760000000 0.2880000000  Biso 1.0 H 8 f
H8 1.0000000000 0.7960000000 0.5970000000 0.2730000000  Biso 1.0 H 8 f
H9 1.0000000000 0.6900000000 0.4530000000 0.3460000000  Biso 1.0 H 8 f
O11 1.0000000000 0.4115000000 0.6858000000 0.1357000000  Biso 1.0 O 8 f
O12 1.0000000000 0.3660000000 0.8299000000 0.1936000000  Biso 1.0 O 8 f
O13 1.0000000000 0.6983000000 0.7209000000 0.0521000000  Biso 1.0 O 8 f
O14 1.0000000000 0.3541000000 0.4769000000 0.0033000000  Biso 1.0 O 8 f
O15 1.0000000000 0.5180000000 0.3436000000 0.1832000000  Biso 1.0 O 8 f
O16 1.0000000000 0.0778000000 0.8652000000 0.0982000000  Biso 1.0 O 8 f
O17 1.0000000000 0.0263000000 0.4428000000 0.6827000000  Biso 1.0 O 8 f
O18 1.0000000000 0.4315000000 0.8246000000 0.4019000000  Biso 1.0 O 8 f
O19 1.0000000000 0.7287000000 0.6084000000 0.2573000000  Biso 1.0 O 8 f
O20 1.0000000000 0.7532000000 0.5006000000 0.4077000000  Biso 1.0 O 8 f
S22 1.0000000000 0.9361000000 0.8670500000 0.0563200000  Biso 1.0 S 8 f
