# 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:  C4K2N4Ni

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B2C4D_mP22_14_2e_e_2e_a-001

# Last updated on 2024/08/01

data_C8K4N8Ni2
_pd_phase_name C8K4N8Ni2
_cell_length_a  4.2940000000
_cell_length_b  7.6800000000
_cell_length_c  13.0300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  87.2666700000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Ni6 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ni 2 a
C1 1.0000000000 0.8330000000 0.2070000000 0.9450000000  Biso 1.0 C 4 e
C2 1.0000000000 0.1510000000 0.3820000000 0.6100000000  Biso 1.0 C 4 e
K3 1.0000000000 0.7190000000 0.0460000000 0.6590000000  Biso 1.0 K 4 e
N4 1.0000000000 0.7390000000 0.3380000000 0.9180000000  Biso 1.0 N 4 e
N5 1.0000000000 0.2360000000 0.3000000000 0.6730000000  Biso 1.0 N 4 e
