data_KCrF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   118.61
_cell_angle_beta   118.15
_cell_angle_gamma   92.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrF3
_chemical_formula_sum   'K2 Cr2 F6'
_cell_volume   154.48
_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  0.05  0.0  0.06  1.0
  K  K1  1  0.0  0.07  0.06  1.0
  Cr  Cr2  1  0.0  0.0  0.12  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  F  F4  1  0.44  0.71  0.12  1.0
  F  F5  1  0.61  0.36  0.0  1.0
  F  F6  1  0.56  0.71  0.0  1.0
  F  F7  1  0.5  0.36  0.12  1.0
  F  F8  1  0.0  0.0  0.18  1.0
  F  F9  1  0.0  0.0  0.06  1.0

data_KCrF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   92.83
_cell_angle_beta   118.15
_cell_angle_gamma   118.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrF3
_chemical_formula_sum   'K2 Cr2 F6'
_cell_volume   154.48
_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  0.06  0.01  0.06  1.0
  K  K1  1  0.06  0.06  0.99  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.12  0.12  0.12  1.0
  F  F4  1  0.0  0.39  0.64  1.0
  F  F5  1  0.0  0.44  0.29  1.0
  F  F6  1  0.06  0.06  0.06  1.0
  F  F7  1  0.12  0.63  0.76  1.0
  F  F8  1  0.12  0.68  0.41  1.0
  F  F9  1  0.18  0.18  0.18  1.0

K K Cr Cr F F F F F F