data_KCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   8.84
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaF3
_chemical_formula_sum   'K4 Ca4 F12'
_cell_volume   346.66
_cell_formula_units_Z   4
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  0.24  0.21  0.05  1.0
  K  K1  1  0.91  0.63  0.16  1.0
  K  K2  1  0.4  0.21  0.05  1.0
  K  K3  1  0.07  0.63  0.16  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.16  0.0  0.1  1.0
  Ca  Ca6  1  0.16  0.42  0.1  1.0
  Ca  Ca7  1  0.0  0.42  0.0  1.0
  F  F8  1  0.84  0.05  0.29  1.0
  F  F9  1  0.32  0.79  0.39  1.0
  F  F10  1  1.0  0.37  0.82  1.0
  F  F11  1  0.47  0.47  0.92  1.0
  F  F12  1  0.47  0.79  0.92  1.0
  F  F13  1  1.0  0.05  0.82  1.0
  F  F14  1  0.32  0.47  0.39  1.0
  F  F15  1  0.84  0.37  0.29  1.0
  F  F16  1  0.14  0.21  0.71  1.0
  F  F17  1  0.33  0.63  0.61  1.0
  F  F18  1  0.98  0.21  0.6  1.0
  F  F19  1  0.17  0.63  0.49  1.0

data_KCaF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   6.31
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaF3
_chemical_formula_sum   'K4 Ca4 F12'
_cell_volume   346.66
_cell_formula_units_Z   4
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  0.24  0.21  1.0
  K  K1  1  0.05  0.4  0.21  1.0
  K  K2  1  0.16  0.91  0.63  1.0
  K  K3  1  0.16  0.07  0.63  1.0
  Ca  Ca4  1  -0.0  0.0  0.42  1.0
  Ca  Ca5  1  0.0  0.0  0.0  1.0
  Ca  Ca6  1  0.1  0.16  0.0  1.0
  Ca  Ca7  1  0.1  0.16  0.42  1.0
  F  F8  1  0.29  0.84  0.05  1.0
  F  F9  1  0.29  0.84  0.37  1.0
  F  F10  1  0.39  0.32  0.47  1.0
  F  F11  1  0.39  0.32  0.79  1.0
  F  F12  1  0.49  0.17  0.63  1.0
  F  F13  1  0.6  0.98  0.21  1.0
  F  F14  1  0.61  0.33  0.63  1.0
  F  F15  1  0.71  0.14  0.21  1.0
  F  F16  1  0.82  1.0  0.05  1.0
  F  F17  1  0.82  1.0  0.37  1.0
  F  F18  1  0.92  0.47  0.47  1.0
  F  F19  1  0.92  0.47  0.79  1.0

K K K K Ca Ca Ca Ca F F F F F F F F F F F F