
# 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 (III)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B_tP12_77_2d_d-001 

# Last updated on 2024/09/14

data_H2S
_pd_phase_name H2S
_cell_length_a  13.4700000000
_cell_length_b  13.4700000000
_cell_length_c  4.1000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}'
_symmetry_Int_Tables_Number  77
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z+1/2
  4  y,-x,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 0.1930000000 0.1400000000 0.1630000000  Biso 1.0 H 4 d
H2  1.0000000000 0.0910000000 0.0590000000 0.8370000000  Biso 1.0 H 4 d
H3  1.0000000000 0.6930000000 0.1400000000 0.1630000000  Biso 1.0 H 4 d
H4  1.0000000000 0.5910000000 0.0590000000 0.8370000000  Biso 1.0 H 4 d
H5  1.0000000000 0.1930000000 0.6400000000 0.1630000000  Biso 1.0 H 4 d
H6  1.0000000000 0.0910000000 0.5590000000 0.8370000000  Biso 1.0 H 4 d
H7  1.0000000000 0.6930000000 0.6400000000 0.8370000000  Biso 1.0 H 4 d
H8  1.0000000000 0.5910000000 0.5590000000 0.1630000000  Biso 1.0 H 4 d
S9  1.0000000000 0.1100000000 0.1400000000 0.0000000000  Biso 1.0 S 4 d
S10 1.0000000000 0.6100000000 0.1400000000 0.0000000000  Biso 1.0 S 4 d
S11 1.0000000000 0.1100000000 0.6400000000 0.0000000000  Biso 1.0 S 4 d
S12 1.0000000000 0.6100000000 0.6400000000 0.0000000000  Biso 1.0 S 4 d
