# 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:  PbBi2S4 (Galenobismutite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2BC4_oP28_62_2c_c_4c-001 

# Last updated on 2024/09/29

data_PbBi2S4
_pd_phase_name PbBi2S4
_cell_length_a  11.8021000000
_cell_length_b  4.0758000000
_cell_length_c  14.5690000000
_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
Bi1 1.0000000000 0.0681000000 0.2500000000 0.6094200000  Biso 1.0 Bi 4 c
Bi2 1.0000000000 0.1019000000 0.2500000000 0.0947300000  Biso 1.0 Bi 4 c
Pb3 1.0000000000 0.2467000000 0.2500000000 0.3474200000  Biso 1.0 Pb 4 c
S4  1.0000000000 0.3356000000 0.2500000000 0.9839000000  Biso 1.0 S  4 c
S5  1.0000000000 0.2587000000 0.2500000000 0.7028000000  Biso 1.0 S  4 c
S6  1.0000000000 0.0532000000 0.2500000000 0.9069000000  Biso 1.0 S  4 c
S7  1.0000000000 0.0174000000 0.2500000000 0.2883000000  Biso 1.0 S  4 c
