# 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:  ABCD_oP16_57_d_c_d_d-001 CKNS F59

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD_oP16_57_d_c_d_d-001

# Last updated on 2024/08/01
data_C4K4N4S4
_pd_phase_name C4K4N4S4
_cell_length_a  6.7070000000
_cell_length_b  6.6910000000
_cell_length_c  7.6210000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcm'
_symmetry_Int_Tables_Number  57
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,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
K2 1.0000000000 0.2080000000 0.2500000000 0.0000000000  Biso 1.0 K 4 c
C1 1.0000000000 0.7704000000 0.2871000000 0.2500000000  Biso 1.0 C 4 d
N3 1.0000000000 0.8890000000 0.4154000000 0.2500000000  Biso 1.0 N 4 d
S4 1.0000000000 0.6050000000 0.1087000000 0.2500000000  Biso 1.0 S 4 d
