# 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:  CuPt2S4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C4_mP28_13_g_efg_4g-001

# Last updated on 2024/08/01

data_Cu4Pt8S16
_pd_phase_name Cu4Pt8S16
_cell_length_a  10.6477992882
_cell_length_b  6.9350000000
_cell_length_c  12.7938604455
_cell_angle_alpha  90.0000000000
_cell_angle_beta  148.2240816342
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/c'
_symmetry_Int_Tables_Number  13
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
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
Pt3 1.0000000000 0.0000000000 0.4995000000 0.2500000000  Biso 1.0 Pt 2 e
Pt2 1.0000000000 0.5000000000 0.5002000000 0.2500000000  Biso 1.0 Pt 2 f
Cu1 1.0000000000 0.3396000000 0.0003000000 0.4944000000  Biso 1.0 Cu 4 g
Pt4 1.0000000000 0.9992000000 0.2502000000 0.4996000000  Biso 1.0 Pt 4 g
S5 1.0000000000 0.7887000000 0.2723000000 0.5063000000  Biso 1.0 S 4 g
S6 1.0000000000 0.2182000000 0.2720000000 0.4970000000  Biso 1.0 S 4 g
S7 1.0000000000 0.7456000000 0.4968000000 0.2680000000  Biso 1.0 S 4 g
S8 1.0000000000 0.7567000000 0.0020000000 0.2572000000  Biso 1.0 S 4 g
