# 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:  alpha-CuCrP2S6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2D6_mP40_7_2a_2a_4a_12a-001

# Last updated on 2024/07/06

data_ABC2D6_mP40_7_2a_2a_4a_12a-001
_pd_phase_name ABC2D6_mP40_7_2a_2a_4a_12a-001
_cell_length_a   5.9350000000
_cell_length_b  10.2820000000
_cell_length_c  13.3680000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.7800000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pc'
_symmetry_Int_Tables_Number  7
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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 0.07100 0.00000 0.35500 Biso 1.0 Cr 2 a
Cr2 1.0000000000 0.44100 0.49600 0.14800 Biso 1.0 Cr 2 a
Cr3 1.0000000000 0.00000 0.33200 0.25000 Biso 1.0 Cu 2 a
Cr4 1.0000000000 0.52700 0.83000 0.24600 Biso 1.0 Cu 2 a
P5  1.0000000000 0.07900 0.33700 0.82700 Biso 1.0 P 2 a
P6  1.0000000000 0.54500 0.83800 0.81700 Biso 1.0 P 2 a
P7  1.0000000000 0.95400 0.66800 0.15400 Biso 1.0 P 2 a
P8  1.0000000000 0.45700 0.83700 0.64500 Biso 1.0 P 2 a
S9  1.0000000000 0.72500 0.99600 0.37100 Biso 1.0 S 2 a
S10 1.0000000000 0.24700 0.49100 0.36800 Biso 1.0 S 2 a
S11 1.0000000000 0.29000 0.01100 0.62500 Biso 1.0 S 2 a
S12 1.0000000000 0.80200 0.49100 0.11800 Biso 1.0 S 2 a
S13 1.0000000000 0.28800 0.17600 0.86700 Biso 1.0 S 2 a
S14 1.0000000000 0.75700 0.68200 0.86900 Biso 1.0 S 2 a
S15 1.0000000000 0.73900 0.82600 0.11500 Biso 1.0 S 2 a
S16 1.0000000000 0.23000 0.68400 0.62600 Biso 1.0 S 2 a
S17 1.0000000000 0.26100 0.18300 0.37200 Biso 1.0 S 2 a
S18 1.0000000000 0.76800 0.66800 0.36200 Biso 1.0 S 2 a
S19 1.0000000000 0.78600 0.83200 0.62700 Biso 1.0 S 2 a
S20 1.0000000000 0.26300 0.68800 0.11900 Biso 1.0 S 2 a
