# 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:  H2S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oP12_26_abc_ab-001

# Last updated on 2024/08/01

data_H8S4
_pd_phase_name H8S4
_cell_length_a  4.6806000000
_cell_length_b  2.9349000000
_cell_length_c  4.9479000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmc2_{1}'
_symmetry_Int_Tables_Number  26
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+1/2
  4  -x,y,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
H1 1.0000000000 0.0000000000 0.4550000000 0.8580000000  Biso 1.0 H 2 a
S4 1.0000000000 0.0000000000 0.1790000000 0.6230000000  Biso 1.0 S 2 a
H2 1.0000000000 0.5000000000 0.0480000000 0.5450000000  Biso 1.0 H 2 b
S5 1.0000000000 0.5000000000 0.3750000000 0.3550000000  Biso 1.0 S 2 b
H3 1.0000000000 0.7510000000 0.1190000000 0.2130000000  Biso 1.0 H 4 c
