data_[K6Ca2F12]
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 [C2/m]
_cell_length_a [8.8162]
_cell_length_b [9.7231]
_cell_length_c [5.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3CaF6]
_chemical_formula_sum '[K6 Ca2 F12]'
_cell_volume [387.0121]
_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  4  0.0000  0.2639  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0000  0.2323  0.0000  1.0
  F  F4  4  0.1220  0.0000  0.4888  1.0
  F  F5  4  0.1839  0.5000  0.7875  1.0
]