# 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:  Cu2Se

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mC144_15_12f_6f-001

# Last updated on 2024/08/01

data_Cu96Se48
_pd_phase_name Cu96Se48
_cell_length_a  7.1379000000
_cell_length_b  12.3823000000
_cell_length_c  27.3904000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  94.3080000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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 0.1540000000 0.5890000000 0.3918000000  Biso 1.0 Cu 8 f
Cu1 1.0000000000 0.8640000000 0.5750000000 0.3198000000  Biso 1.0 Cu 8 f
Cu11 1.0000000000 0.4910000000 0.5530000000 0.3552000000  Biso 1.0 Cu 8 f
Cu12 1.0000000000 0.2630000000 0.9360000000 0.3980000000  Biso 1.0 Cu 8 f
Cu2 1.0000000000 0.8900000000 0.9150000000 0.4284000000  Biso 1.0 Cu 8 f
Cu3 1.0000000000 0.3810000000 0.7450000000 0.3221000000  Biso 1.0 Cu 8 f
Cu4 1.0000000000 0.9050000000 0.5770000000 0.4562000000  Biso 1.0 Cu 8 f
Cu5 1.0000000000 0.7260000000 0.7050000000 0.3982000000  Biso 1.0 Cu 8 f
Cu6 1.0000000000 0.4030000000 0.7410000000 0.4293000000  Biso 1.0 Cu 8 f
Cu7 1.0000000000 0.6230000000 0.9050000000 0.3514000000  Biso 1.0 Cu 8 f
Cu8 1.0000000000 0.8650000000 0.9110000000 0.2886000000  Biso 1.0 Cu 8 f
Cu9 1.0000000000 0.0260000000 0.7750000000 0.3567000000  Biso 1.0 Cu 8 f
Se13 1.0000000000 0.5570000000 0.5770000000 0.4448000000  Biso 1.0 Se 8 f
Se14 1.0000000000 0.1940000000 0.5830000000 0.3037000000  Biso 1.0 Se 8 f
Se15 1.0000000000 0.7010000000 0.7370000000 0.3104000000  Biso 1.0 Se 8 f
Se16 1.0000000000 0.0820000000 0.7470000000 0.4445000000  Biso 1.0 Se 8 f
Se17 1.0000000000 0.5710000000 0.9020000000 0.4409000000  Biso 1.0 Se 8 f
Se18 1.0000000000 0.1980000000 0.9120000000 0.3082000000  Biso 1.0 Se 8 f
