# 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:  CuInP2S6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2D6_mC44_9_2a_a_2a_6a-001

# Last updated on 2024/08/01

data_CuInP2S6
_pd_phase_name CuInP2S6
_cell_length_a  6.0956000000
_cell_length_b  10.5645000000
_cell_length_c  13.6230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.1010000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cc'
_symmetry_Int_Tables_Number  9
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,z+1/2
  3  x+1/2,y+1/2,z
  4  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
Cu1 0.8750000000 0.9043000000 0.3355000000 0.6131000000  Biso 1.0 Cu 4 a
Cu2 0.1000000000 0.0690000000 0.3350000000 0.8510000000  Biso 1.0 Cu 4 a
In3 1.0000000000 0.0000000000 0.0019200000 0.7500000000  Biso 1.0 In 4 a
P4  1.0000000000 0.4314000000 0.1690000000 0.6509000000  Biso 1.0 P  4 a
P5  1.0000000000 0.5495000000 0.1674000000 0.8212000000  Biso 1.0 P  4 a
S6  1.0000000000 0.7192000000 0.1512000000 0.6050000000  Biso 1.0 S  4 a
S7  1.0000000000 0.7668000000 0.1645000000 0.1070000000  Biso 1.0 S  4 a
S8  1.0000000000 0.2155000000 0.0177000000 0.6050000000  Biso 1.0 S  4 a
S9  1.0000000000 0.2600000000 0.1727000000 0.8664000000  Biso 1.0 S  4 a
S10 1.0000000000 0.2445000000 0.1747000000 0.3596000000  Biso 1.0 S  4 a
S11 1.0000000000 0.2278000000 0.4943000000 0.3621000000  Biso 1.0 S  4 a
