# 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:  AsCuPbS3 seligmannite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD3_oP24_31_2a_b_2a_2a2b-001

# Last updated on 2024/08/01

data_As4Cu4Pb4S12
_pd_phase_name As4Cu4Pb4S12
_cell_length_a  7.6340000000
_cell_length_b  8.0760000000
_cell_length_c  8.7370000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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+1/2,-y,z+1/2
  4  -x,y,z
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 -0.0000000000 0.9368100000 0.5736000000  Biso 1.0 As 2 a
As2 1.0000000000 0.0000000000 0.4959300000 0.1573700000  Biso 1.0 As 2 a
Pb4 1.0000000000 0.0000000000 0.0790300000 0.0061000000  Biso 1.0 Pb 2 a
Pb5 1.0000000000 0.0000000000 0.4463200000 0.6927200000  Biso 1.0 Pb 2 a
S6 1.0000000000 0.0000000000 0.2485400000 0.2790500000  Biso 1.0 S 2 a
S7 1.0000000000 -0.0000000000 0.7780400000 0.7923700000  Biso 1.0 S 2 a
Cu3 1.0000000000 0.2410800000 0.2743000000 0.4275600000  Biso 1.0 Cu 4 b
S8 1.0000000000 0.2293500000 0.1042000000 0.6434000000  Biso 1.0 S 4 b
S9 1.0000000000 0.2752700000 0.5587000000 0.4939800000  Biso 1.0 S 4 b
