# 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:  AB3C_tI20_140_d_bh_a-001

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ KCuF3 

# Last updated on 2024/11/05

data_AB3C_tI20_140_d_bh_a-001
_pd_phase_name AB3C_tI20_140_d_bh_a-001
_cell_length_a  5.8550000000
_cell_length_b  5.8550000000
_cell_length_c  7.8520000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4/mcm'
_symmetry_Int_Tables_Number  140
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x,y,-z+1/2
  6  x,-y,-z+1/2
  7  y,x,-z+1/2
  8  -y,-x,-z+1/2
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x,-y,z+1/2
  14  -x,y,z+1/2
  15  -y,-x,z+1/2
  16  y,x,z+1/2
  17  x+1/2,y+1/2,z+1/2
  18  -x+1/2,-y+1/2,z+1/2
  19  -y+1/2,x+1/2,z+1/2
  20  y+1/2,-x+1/2,z+1/2
  21  -x+1/2,y+1/2,-z
  22  x+1/2,-y+1/2,-z
  23  y+1/2,x+1/2,-z
  24  -y+1/2,-x+1/2,-z
  25  -x+1/2,-y+1/2,-z+1/2
  26  x+1/2,y+1/2,-z+1/2
  27  y+1/2,-x+1/2,-z+1/2
  28  -y+1/2,x+1/2,-z+1/2
  29  x+1/2,-y+1/2,z
  30  -x+1/2,y+1/2,z
  31  -y+1/2,-x+1/2,z
  32  y+1/2,x+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
K4  1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 K  4 a
F2  1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 F  4 b
Cu1 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Cu 4 d
F3  1.0000000000 0.2280000000 0.7280000000 0.0000000000  Biso 1.0 F  8 h
