# 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:  CaH4O6S gypsum H46

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C6D_mC48_15_e_2f_3f_e-001

# Last updated on 2024/08/01

data_Ca4H16O24S4
_pd_phase_name Ca4H16O24S4
_cell_length_a  6.2770000000
_cell_length_b  15.1810000000
_cell_length_c  10.0329135089
_cell_angle_alpha  90.0000000000
_cell_angle_beta  148.9342949367
_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
Ca1 1.0000000000 -0.0000000000 0.5795000000 0.2500000000  Biso 1.0 Ca 4 e
S7 1.0000000000 -0.0000000000 0.0772700000 0.2500000000  Biso 1.0 S 4 e
H2 1.0000000000 0.7420000000 0.3370000000 0.2340000000  Biso 1.0 H 8 f
H3 1.0000000000 0.5710000000 0.2700000000 0.0770000000  Biso 1.0 H 8 f
O4 1.0000000000 0.5757800000 0.5221800000 0.4089700000  Biso 1.0 O 8 f
O5 1.0000000000 0.1370500000 0.6319500000 0.0870200000  Biso 1.0 O 8 f
O6 1.0000000000 0.5365400000 0.3182600000 0.0783100000  Biso 1.0 O 8 f
