# generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68005515
_cell_length_b   5.68067971
_cell_length_c   5.68068068
_cell_angle_alpha   92.48404255
_cell_angle_beta   118.57977552
_cell_angle_gamma   118.57977739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuF3
_chemical_formula_sum   'K2 Cu2 F6'
_cell_volume   132.25113411
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.00000000  0.75000000  0.75000000  1.0
  K  K1  1  0.00000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.04217423  0.27108712  0.77108712  1.0
  F  F5  1  0.50000000  0.77115694  0.72884306  1.0
  F  F6  1  0.50000000  0.22884306  0.27115694  1.0
  F  F7  1  0.95782577  0.72891288  0.22891288  1.0
  F  F8  1  0.50000000  0.74995346  0.24995346  1.0
  F  F9  1  0.50000000  0.25004654  0.75004654  1.0