# generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32969551
_cell_length_b   6.32969551
_cell_length_c   6.32969551
_cell_angle_alpha   111.69673457
_cell_angle_beta   111.69673457
_cell_angle_gamma   105.10640251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuF3
_chemical_formula_sum   'K2 Cu2 F6'
_cell_volume   194.37979222
_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  0.00000000  0.00000000  1.0
  K  K1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  F  F4  1  0.75000000  0.25000000  0.50000000  1.0
  F  F5  1  0.18616000  0.68616000  0.87231900  1.0
  F  F6  1  0.31384000  0.18616000  0.50000000  1.0
  F  F7  1  0.25000000  0.75000000  0.50000000  1.0
  F  F8  1  0.81384000  0.31384000  0.12768100  1.0
  F  F9  1  0.68616000  0.81384000  0.50000000  1.0