data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   114.23
_cell_angle_beta   114.23
_cell_angle_gamma   100.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuF3
_chemical_formula_sum   'K2 Cu2 F6'
_cell_volume   148.53
_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  K8  1  0.0  0.0  0.73  1.0
  K  K9  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.16  0.0  1.0
  Cu  Cu1  1  0.16  0.0  0.0  1.0
  F  F2  1  0.31  0.84  0.0  1.0
  F  F3  1  0.16  0.0  0.86  1.0
  F  F4  1  0.47  0.31  0.0  1.0
  F  F5  1  0.69  0.84  0.73  1.0
  F  F6  1  0.0  0.16  0.86  1.0
  F  F7  1  0.84  0.31  0.73  1.0

data_KCuF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   100.32
_cell_angle_beta   114.23
_cell_angle_gamma   114.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuF3
_chemical_formula_sum   'K2 Cu2 F6'
_cell_volume   148.53
_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  0.0  0.0  0.0  1.0
  K  K1  1  0.73  0.73  0.73  1.0
  Cu  Cu2  1  0.0  0.84  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.84  1.0
  F  F4  1  0.0  0.69  0.16  1.0
  F  F5  1  0.0  0.53  0.69  1.0
  F  F6  1  0.73  0.04  0.88  1.0
  F  F7  1  0.73  0.88  0.41  1.0
  F  F8  1  0.86  0.71  0.86  1.0
  F  F9  1  0.86  0.86  0.71  1.0

K K Cu Cu F F F F F F
K K Cu Cu F F F F F F 0 8 o o o 0 5 o o o 0 6 o o + 0 7 - - o 1 2 o o o 1 3 o o o 1 7 - - - 2 8 o o - 2 7 - - - 3 5 o o - 3 4 o - o 3 6 o o o 4 5 o + - 5 6 o o + 6 8 o o - 7 8 + + o 8 9 - o o 