# 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:  FeS4Sb2 berthierite E33

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C2_oP28_62_c_4c_2c-001

# Last updated on 2024/08/01

data_Fe4S16Sb8
_pd_phase_name Fe4S16Sb8
_cell_length_a  11.4164000000
_cell_length_b  3.7632000000
_cell_length_c  14.1705000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,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
Fe1 1.0000000000 0.3167000000 0.2500000000 0.1660000000  Biso 1.0 Fe 4 c
S2 1.0000000000 0.8043000000 0.2500000000 0.7694000000  Biso 1.0 S 4 c
S3 1.0000000000 0.4218000000 0.2500000000 0.3151000000  Biso 1.0 S 4 c
S4 1.0000000000 0.2233000000 0.2500000000 0.0065000000  Biso 1.0 S 4 c
S5 1.0000000000 0.5493000000 0.2500000000 0.9053000000  Biso 1.0 S 4 c
Sb6 1.0000000000 0.1444500000 0.2500000000 0.4369000000  Biso 1.0 Sb 4 c
Sb7 1.0000000000 0.9611100000 0.2500000000 0.8862000000  Biso 1.0 Sb 4 c
