# 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:  As2S3 orpiment D5f

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_mP20_14_2e_3e-002

# Last updated on 2024/08/01

data_As2S3
_pd_phase_name As2S3
_cell_length_a  11.4599980743
_cell_length_b  9.5700000000
_cell_length_c  12.2467963787
_cell_angle_alpha  90.0000000000
_cell_angle_beta  159.8446467626
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
As1 1.0000000000 0.5900000000 0.1900000000 0.8570000000  Biso 1.0 As 4 e
As2 1.0000000000 0.8730000000 0.3230000000 0.3570000000  Biso 1.0 As 4 e
S3 1.0000000000 0.1050000000 0.1200000000 0.5000000000  Biso 1.0 S 4 e
S4 1.0000000000 0.6320000000 0.3970000000 0.9870000000  Biso 1.0 S 4 e
S5 1.0000000000 0.4650000000 0.2930000000 0.5900000000  Biso 1.0 S 4 e
