# 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:  ABC2_tI16_122_a_b_d-001 CuFeS2 chalcopyrite E11

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_tI16_122_a_b_d-001

# Last updated on 2024/08/01
data_Cu4Fe4S8
_pd_phase_name Cu4Fe4S8
_cell_length_a  5.2890000000
_cell_length_b  5.2890000000
_cell_length_c  10.4230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-42d'
_symmetry_Int_Tables_Number  122
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  -x+1/2,y,-z+3/4
  6  x+1/2,-y,-z+3/4
  7  -y+1/2,-x,z+3/4
  8  y+1/2,x,z+3/4
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  -x,y+1/2,-z+1/4
  14  x,-y+1/2,-z+1/4
  15  -y,-x+1/2,z+1/4
  16  y,x+1/2,z+1/4
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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 4 a
Fe2 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Fe 4 b
S3 1.0000000000 0.2574000000 0.2500000000 0.1250000000  Biso 1.0 S 8 d
