# 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:  CuS4Ti2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C2_hR28_166_2c_2c2h_abh-001

# Last updated on 2024/08/01

data_Cu12S48Ti24
_pd_phase_name Cu12S48Ti24
_cell_length_a  7.0242000000
_cell_length_b  7.0242000000
_cell_length_c  34.8340000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3m'
_symmetry_Int_Tables_Number  166
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  x,x-y,z
  13  x+2/3,y+1/3,z+1/3
  14  -y+2/3,x-y+1/3,z+1/3
  15  -x+y+2/3,-x+1/3,z+1/3
  16  y+2/3,x+1/3,-z+1/3
  17  x-y+2/3,-y+1/3,-z+1/3
  18  -x+2/3,-x+y+1/3,-z+1/3
  19  -x+2/3,-y+1/3,-z+1/3
  20  y+2/3,-x+y+1/3,-z+1/3
  21  x-y+2/3,x+1/3,-z+1/3
  22  -y+2/3,-x+1/3,z+1/3
  23  -x+y+2/3,y+1/3,z+1/3
  24  x+2/3,x-y+1/3,z+1/3
  25  x+1/3,y+2/3,z+2/3
  26  -y+1/3,x-y+2/3,z+2/3
  27  -x+y+1/3,-x+2/3,z+2/3
  28  y+1/3,x+2/3,-z+2/3
  29  x-y+1/3,-y+2/3,-z+2/3
  30  -x+1/3,-x+y+2/3,-z+2/3
  31  -x+1/3,-y+2/3,-z+2/3
  32  y+1/3,-x+y+2/3,-z+2/3
  33  x-y+1/3,x+2/3,-z+2/3
  34  -y+1/3,-x+2/3,z+2/3
  35  -x+y+1/3,y+2/3,z+2/3
  36  x+1/3,x-y+2/3,z+2/3
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
Ti7 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Ti 3 a
Ti8 1.0000000000 -0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Ti 3 b
Cu1 1.0000000000 0.0000000000 0.0000000000 0.1875900000  Biso 1.0 Cu 6 c
Cu2 1.0000000000 -0.0000000000 -0.0000000000 0.3544900000  Biso 1.0 Cu 6 c
S3 1.0000000000 0.0000000000 0.0000000000 0.1232000000  Biso 1.0 S 6 c
S4 1.0000000000 0.0000000000 0.0000000000 0.2889200000  Biso 1.0 S 6 c
S5 1.0000000000 0.8236866667 0.1763133333 0.3756733333  Biso 1.0 S 18 h
S6 1.0000000000 0.1601966667 0.8398033333 0.4543733333  Biso 1.0 S 18 h
Ti9 1.0000000000 0.5044566667 0.4955433333 0.5809833333  Biso 1.0 Ti 18 h
