# 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_mP12_7_4a_2a-001

# Last updated on 2024/08/01

data_H8S4
_pd_phase_name H8S4
_cell_length_a  5.0942000000
_cell_length_b  3.1959000000
_cell_length_c  5.3287000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.3800000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pc'
_symmetry_Int_Tables_Number  7
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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 0.5020000000 0.9380000000 0.5280000000  Biso 1.0 H 2 a
H2 1.0000000000 0.0230000000 0.5740000000 0.8570000000  Biso 1.0 H 2 a
H3 1.0000000000 0.2230000000 0.9480000000 0.2010000000  Biso 1.0 H 2 a
H4 1.0000000000 0.7290000000 0.1510000000 0.7390000000  Biso 1.0 H 2 a
S5 1.0000000000 0.0010000000 0.8080000000 0.6400000000  Biso 1.0 S 2 a
S6 1.0000000000 0.5060000000 0.6490000000 0.3420000000  Biso 1.0 S 2 a
