# 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:  Cl3KNi

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC_hP30_185_cd_c_ab-001

# Last updated on 2024/08/01

data_Cl18K6Ni6
_pd_phase_name Cl18K6Ni6
_cell_length_a  11.7950000000
_cell_length_b  11.7950000000
_cell_length_c  5.9260000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}cm'
_symmetry_Int_Tables_Number  185
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  y,x,z
  11  x-y,-y,z
  12  -x,-x+y,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
Ni4 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ni 2 a
Ni5 1.0000000000 0.3333300000 0.6666700000 0.3770000000  Biso 1.0 Ni 4 b
Cl1 1.0000000000 0.1598000000 0.0000000000 0.2396000000  Biso 1.0 Cl 6 c
K3 1.0000000000 0.6647000000 0.0000000000 0.1706000000  Biso 1.0 K 6 c
Cl2 1.0000000000 0.1732000000 0.5056000000 0.1148000000  Biso 1.0 Cl 12 d
