# 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:  H3S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B_oC64_66_gi2lm_2l-001

# Last updated on 2024/08/01

data_H48S16
_pd_phase_name H48S16
_cell_length_a  8.1570000000
_cell_length_b  8.1810000000
_cell_length_c  4.8300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cccm'
_symmetry_Int_Tables_Number  66
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z+1/2
  4  x,-y,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z+1/2
  8  -x,y,z+1/2
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y+1/2,z+1/2
  16  -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
H1 1.0000000000 0.5455200000 0.0000000000 0.2500000000  Biso 1.0 H 8 g
H2 1.0000000000 0.0000000000 0.0000000000 0.3287000000  Biso 1.0 H 8 i
H3 1.0000000000 0.6070400000 0.8385500000 0.0000000000  Biso 1.0 H 8 l
H4 1.0000000000 0.3383700000 0.8903900000 0.0000000000  Biso 1.0 H 8 l
S6 1.0000000000 0.7586400000 0.9223400000 0.0000000000  Biso 1.0 S 8 l
S7 1.0000000000 0.4233700000 0.7417100000 0.0000000000  Biso 1.0 S 8 l
H5 1.0000000000 0.3328500000 0.6679800000 0.2494800000  Biso 1.0 H 16 m
