# 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_29_20a_4a_16a-001

# Last updated on 2024/08/01

data_Cu80Fe16S64
_pd_phase_name Cu80Fe16S64
_cell_length_a  10.8787000000
_cell_length_b  10.9393000000
_cell_length_c  21.7495000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pca2_{1}'
_symmetry_Int_Tables_Number  29
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y,z
  4  -x+1/2,y,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
Cu10 1.0000000000 0.6227000000 0.6249200000 0.1880000000  Biso 1.0 Cu 4 a
Cu1 1.0000000000 0.3697700000 0.8823600000 0.4420000000  Biso 1.0 Cu 4 a
Cu11 1.0000000000 0.1305400000 0.1260800000 0.1950000000  Biso 1.0 Cu 4 a
Cu12 1.0000000000 0.6238100000 0.3671100000 0.3110000000  Biso 1.0 Cu 4 a
Cu13 1.0000000000 0.3699700000 0.8783600000 0.0650000000  Biso 1.0 Cu 4 a
Cu14 1.0000000000 0.8614100000 0.6385300000 0.4330000000  Biso 1.0 Cu 4 a
Cu15 1.0000000000 0.1774200000 0.1870500000 0.4070000000  Biso 1.0 Cu 4 a
Cu16 1.0000000000 0.7052200000 0.3248000000 0.0970000000  Biso 1.0 Cu 4 a
Cu17 1.0000000000 0.3646200000 0.1366000000 0.3170000000  Biso 1.0 Cu 4 a
Cu18 1.0000000000 0.8717000000 0.3623000000 0.1820000000  Biso 1.0 Cu 4 a
Cu19 1.0000000000 0.1521500000 0.8688200000 0.1810000000  Biso 1.0 Cu 4 a
Cu20 1.0000000000 0.6376200000 0.6409400000 0.3140000000  Biso 1.0 Cu 4 a
Cu2 1.0000000000 0.8728900000 0.6270900000 0.0560000000  Biso 1.0 Cu 4 a
Cu3 1.0000000000 0.3996400000 0.1276500000 0.0610000000  Biso 1.0 Cu 4 a
Cu4 1.0000000000 0.8918100000 0.3682900000 0.4450000000  Biso 1.0 Cu 4 a
Cu5 1.0000000000 0.1175400000 0.8634500000 0.4390000000  Biso 1.0 Cu 4 a
Cu6 1.0000000000 0.6088700000 0.6162200000 0.0580000000  Biso 1.0 Cu 4 a
Cu7 1.0000000000 0.3891900000 0.1170100000 0.1780000000  Biso 1.0 Cu 4 a
Cu8 1.0000000000 0.8810400000 0.3881800000 0.3070000000  Biso 1.0 Cu 4 a
Cu9 1.0000000000 0.1210300000 0.8944200000 0.3140000000  Biso 1.0 Cu 4 a
Fe21 1.0000000000 0.1260000000 0.1273000000 0.0620000000  Biso 1.0 Fe 4 a
Fe22 1.0000000000 0.6312000000 0.3926000000 0.4430000000  Biso 1.0 Fe 4 a
Fe23 1.0000000000 0.3790000000 0.8754000000 0.3090000000  Biso 1.0 Fe 4 a
Fe24 1.0000000000 0.8816000000 0.6187000000 0.1880000000  Biso 1.0 Fe 4 a
S25 1.0000000000 0.0127000000 0.0031000000 0.9990000000  Biso 1.0 S 4 a
S26 1.0000000000 0.5089000000 0.5046000000 0.5010000000  Biso 1.0 S 4 a
S27 1.0000000000 0.4961000000 0.9968000000 0.2500000000  Biso 1.0 S 4 a
S28 1.0000000000 0.9970000000 0.4907000000 0.2510000000  Biso 1.0 S 4 a
S29 1.0000000000 0.2521000000 0.9961000000 0.3810000000  Biso 1.0 S 4 a
S30 1.0000000000 0.7596000000 0.5137000000 0.1300000000  Biso 1.0 S 4 a
S31 1.0000000000 0.2462000000 0.2464000000 0.0030000000  Biso 1.0 S 4 a
S32 1.0000000000 0.7550000000 0.2483000000 0.4960000000  Biso 1.0 S 4 a
S33 1.0000000000 0.4925000000 0.7547000000 0.3710000000  Biso 1.0 S 4 a
S34 1.0000000000 0.0117000000 0.7499000000 0.1260000000  Biso 1.0 S 4 a
S35 1.0000000000 0.0022000000 0.2387000000 0.1240000000  Biso 1.0 S 4 a
S36 1.0000000000 0.5095000000 0.2650000000 0.3780000000  Biso 1.0 S 4 a
S37 1.0000000000 0.2438000000 0.0033000000 0.1210000000  Biso 1.0 S 4 a
S38 1.0000000000 0.7485000000 0.4957000000 0.3740000000  Biso 1.0 S 4 a
S39 1.0000000000 0.2456000000 0.7506000000 0.2490000000  Biso 1.0 S 4 a
S40 1.0000000000 0.7627000000 0.7429000000 0.2510000000  Biso 1.0 S 4 a
