# 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:  AsCu12S13 tennantite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B24C13_cI82_217_c_deg_ag-001

# Last updated on 2024/08/02

data_As8Cu48S26
_pd_phase_name As8Cu48S26
_cell_length_a  10.1439000000
_cell_length_b  10.1439000000
_cell_length_c  10.1439000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-43m'
_symmetry_Int_Tables_Number  217
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y,x,z
  14  -y,-x,z
  15  y,-x,-z
  16  -y,x,-z
  17  x,z,y
  18  -x,z,-y
  19  -x,-z,y
  20  x,-z,-y
  21  z,y,x
  22  z,-y,-x
  23  -z,y,-x
  24  -z,-y,x
  25  x+1/2,y+1/2,z+1/2
  26  -x+1/2,-y+1/2,z+1/2
  27  -x+1/2,y+1/2,-z+1/2
  28  x+1/2,-y+1/2,-z+1/2
  29  z+1/2,x+1/2,y+1/2
  30  z+1/2,-x+1/2,-y+1/2
  31  -z+1/2,-x+1/2,y+1/2
  32  -z+1/2,x+1/2,-y+1/2
  33  y+1/2,z+1/2,x+1/2
  34  -y+1/2,z+1/2,-x+1/2
  35  y+1/2,-z+1/2,-x+1/2
  36  -y+1/2,-z+1/2,x+1/2
  37  y+1/2,x+1/2,z+1/2
  38  -y+1/2,-x+1/2,z+1/2
  39  y+1/2,-x+1/2,-z+1/2
  40  -y+1/2,x+1/2,-z+1/2
  41  x+1/2,z+1/2,y+1/2
  42  -x+1/2,z+1/2,-y+1/2
  43  -x+1/2,-z+1/2,y+1/2
  44  x+1/2,-z+1/2,-y+1/2
  45  z+1/2,y+1/2,x+1/2
  46  z+1/2,-y+1/2,-x+1/2
  47  -z+1/2,y+1/2,-x+1/2
  48  -z+1/2,-y+1/2,x+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
S5 1.0000000000 -0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 S 2 a
As1 1.0000000000 0.2427100000 0.2427100000 0.2427100000  Biso 1.0 As 8 c
Cu2 1.0000000000 0.2500000000 0.5000000000 -0.0000000000  Biso 1.0 Cu 12 d
Cu3 1.0000000000 0.2173000000 -0.0000000000 0.0000000000  Biso 1.0 Cu 12 e
Cu4 1.0000000000 0.0777000000 0.0777000000 0.2123000000  Biso 1.0 Cu 24 g
S6 1.0000000000 0.1182200000 0.1182200000 0.6426600000  Biso 1.0 S 24 g
