# 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:  KCuCl3 (Sanguite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC_mP20_14_3e_e_e-001 

# Last updated on 2025/01/29

data_KCuCl3
_pd_phase_name KCuCl3
_cell_length_a  4.0290000000
_cell_length_b  13.7850000000
_cell_length_c  8.7359999995
_cell_angle_alpha  90.0000000000
_cell_angle_beta  97.3333333621
_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
Cl1 1.0000000000 0.7246000000 0.1987500000 0.7370000000  Biso 1.0 Cl 4 e
Cl2 1.0000000000 0.3218000000 0.9925500000 0.6782900000  Biso 1.0 Cl 4 e
Cl3 1.0000000000 0.1797000000 0.0987500000 0.0336900000  Biso 1.0 Cl 4 e
Cu4 1.0000000000 0.7592000000 0.0497600000 0.8425000000  Biso 1.0 Cu 4 e
K5  1.0000000000 0.2175000000 0.1708100000 0.4430800000  Biso 1.0 K  4 e
