data_[K4Ca4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2247]
_cell_length_b [8.8741]
_cell_length_c [6.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaF3]
_chemical_formula_sum '[K4 Ca4 F12]'
_cell_volume [346.4865]
_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  2  0.0004  0.2500  0.4698  1
  K  K1  2  0.4973  0.7500  0.0245  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Ca  Ca3  2  0.5000  0.0000  0.5000  1
  F  F4  4  0.2024  0.5424  0.2973  1
  F  F5  4  0.3002  0.5232  0.7992  1
  F  F6  2  0.0647  0.2500  0.0381  1
  F  F7  2  0.4310  0.2500  0.4967  1
]