# 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_oI32_23_ef2k_k-001

# Last updated on 2024/08/01

data_H24S8
_pd_phase_name H24S8
_cell_length_a  7.7033100000
_cell_length_b  5.8246300000
_cell_length_c  7.2440400000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I222'
_symmetry_Int_Tables_Number  23
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  -x+1/2,y+1/2,-z+1/2
  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
H1 1.0000000000 0.0485100000 0.0000000000 0.0000000000  Biso 1.0 H 4 e
H2 1.0000000000 0.4515300000 0.0000000000 0.5000000000  Biso 1.0 H 4 f
H3 1.0000000000 0.7040500000 0.2547500000 0.9925500000  Biso 1.0 H 8 k
H4 1.0000000000 0.2861600000 0.4421000000 0.2322300000  Biso 1.0 H 8 k
S5 1.0000000000 0.3648800000 0.7600500000 0.8216000000  Biso 1.0 S 8 k
