# 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:  CrPS4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4_mC24_5_2a_c_4c-001

# Last updated on 2024/08/01

data_Cr4P4S16
_pd_phase_name Cr4P4S16
_cell_length_a  10.8710000000
_cell_length_b  7.2540000000
_cell_length_c  12.6592948940
_cell_angle_alpha  90.0000000000
_cell_angle_beta  151.0033787696
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -x+1/2,y+1/2,-z
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 0.0000000000 0.0000000000  Biso 1.0 Cr 2 a
Cr2 1.0000000000 0.0000000000 0.5095000000 0.0000000000  Biso 1.0 Cr 2 a
P3 1.0000000000 0.4626000000 0.2588000000 0.1655000000  Biso 1.0 P 4 c
S4 1.0000000000 0.8342000000 0.9916000000 0.7007000000  Biso 1.0 S 4 c
S5 1.0000000000 0.3340000000 0.0248000000 0.6993000000  Biso 1.0 S 4 c
S6 1.0000000000 0.7996000000 0.7594000000 0.1934000000  Biso 1.0 S 4 c
S7 1.0000000000 0.7755000000 0.2575000000 0.1452000000  Biso 1.0 S 4 c
