# 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:  Cu5FeS4 bornite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BC4_oP160_61_10c_2c_8c-001

# Last updated on 2024/08/01

data_Cu80Fe16S64
_pd_phase_name Cu80Fe16S64
_cell_length_a  10.9563000000
_cell_length_b  21.8701000000
_cell_length_c  10.9609000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,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
Cu10 1.0000000000 0.8535000000 0.8201000000 0.3959000000  Biso 1.0 Cu 8 c
Cu1 1.0000000000 0.6340000000 0.5574000000 0.3653000000  Biso 1.0 Cu 8 c
Cu2 1.0000000000 0.6050000000 0.9398000000 0.1238000000  Biso 1.0 Cu 8 c
Cu3 1.0000000000 0.8909000000 0.5592000000 0.3737000000  Biso 1.0 Cu 8 c
Cu4 1.0000000000 0.6199000000 0.8150000000 0.1363000000  Biso 1.0 Cu 8 c
Cu5 1.0000000000 0.8835000000 0.6903000000 0.3614000000  Biso 1.0 Cu 8 c
Cu6 1.0000000000 0.8845000000 0.8049000000 0.1178000000  Biso 1.0 Cu 8 c
Cu7 1.0000000000 0.6497000000 0.9285000000 0.3908000000  Biso 1.0 Cu 8 c
Cu8 1.0000000000 0.8292000000 0.5875000000 0.0851000000  Biso 1.0 Cu 8 c
Cu9 1.0000000000 0.6417000000 0.6776000000 0.1051000000  Biso 1.0 Cu 8 c
Fe11 1.0000000000 0.8692000000 0.9389000000 0.1321000000  Biso 1.0 Fe 8 c
Fe12 1.0000000000 0.6177000000 0.6909000000 0.3770000000  Biso 1.0 Fe 8 c
S13 1.0000000000 0.9955000000 0.0026000000 0.2500000000  Biso 1.0 S 8 c
S14 1.0000000000 0.5004000000 0.7546000000 0.2513000000  Biso 1.0 S 8 c
S15 1.0000000000 0.7446000000 0.6271000000 0.2575000000  Biso 1.0 S 8 c
S16 1.0000000000 0.7490000000 0.9996000000 0.0046000000  Biso 1.0 S 8 c
S17 1.0000000000 0.5051000000 0.6251000000 0.4935000000  Biso 1.0 S 8 c
S18 1.0000000000 0.9963000000 0.8809000000 0.0048000000  Biso 1.0 S 8 c
S19 1.0000000000 0.7602000000 0.8764000000 0.2488000000  Biso 1.0 S 8 c
S20 1.0000000000 0.7421000000 0.7485000000 0.4975000000  Biso 1.0 S 8 c
