# 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:  Cu9Fe9S16 mooihoekite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B9C16_tP34_111_ajn_bcdek_2no-001

# Last updated on 2024/08/01

data_Cu9Fe9S16
_pd_phase_name Cu9Fe9S16
_cell_length_a  10.5850000000
_cell_length_b  10.5850000000
_cell_length_c  5.3830000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-42m'
_symmetry_Int_Tables_Number  111
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,y,-z
  6  x,-y,-z
  7  -y,-x,z
  8  y,x,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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 1 a
Fe4 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Fe 1 b
Fe5 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Fe 1 c
Fe6 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Fe 1 d
Fe7 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Fe 2 e
Cu2 1.0000000000 0.2417000000 0.5000000000 0.5000000000  Biso 1.0 Cu 4 j
Fe8 1.0000000000 0.7423000000 0.0000000000 0.5000000000  Biso 1.0 Fe 4 k
Cu3 1.0000000000 0.2493000000 0.2493000000 0.9881000000  Biso 1.0 Cu 4 n
S10 1.0000000000 0.1267000000 0.1267000000 0.2645000000  Biso 1.0 S 4 n
S9 1.0000000000 0.3763000000 0.3763000000 0.2497000000  Biso 1.0 S 4 n
S11 1.0000000000 0.3764000000 0.1228000000 0.7566000000  Biso 1.0 S 8 o
