# 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:  AsFeS arsenopyrite E07

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC_mP12_14_e_e_e-002

# Last updated on 2024/08/01

data_As4Fe4S4
_pd_phase_name As4Fe4S4
_cell_length_a  6.4699645314
_cell_length_b  5.6841000000
_cell_length_c  5.7674000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  124.1849434805
_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 0.1474600000 0.8694500000 0.2780900000  Biso 1.0 As 4 e
Fe2 1.0000000000 0.2835300000 0.0064300000 0.9892400000  Biso 1.0 Fe 4 e
S3 1.0000000000 0.6551000000 0.8689000000 0.3340000000  Biso 1.0 S 4 e
