# 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:  beta-CuCrP2S6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C2D6_mC52_15_e_2f_f_3f-001

# Last updated on 2024/07/29

data_AB4C2D6_mC52_15_e_2f_f_3f-001
_pd_phase_name AB4C2D6_mC52_15_e_2f_f_3f-001
_cell_length_a  5.9160000000
_cell_length_b  10.2460000000
_cell_length_c  13.4150000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.0900000000
_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
Cr1 1.0000000000 0.0000000000 0.3351000000 0.2500000000  Biso 1.0 Cr 4 e
Cu2 1.0000000000 0.0607000000 0.0021000000 0.3482000000  Biso 1.0 Cu 8 f
Cu3 1.0000000000 0.9966000000 0.0020000000 0.2670000000  Biso 1.0 Cu 8 f
P4  1.0000000000 0.5533000000 0.8319000000 0.8344000000  Biso 1.0 P  8 f
S5  1.0000000000 0.7471000000 0.6823000000 0.3736000000  Biso 1.0 S  8 f
S6  1.0000000000 0.2656000000 0.1724000000 0.8736000000  Biso 1.0 S  8 f
S7  1.0000000000 0.7240000000 0.9956000000 0.3757000000  Biso 1.0 S  8 f
