data_[K2Ca1F6]
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 [P-1]
_cell_length_a [3.7623]
_cell_length_b [6.6539]
_cell_length_c [7.2642]
_cell_angle_alpha [116.2656]
_cell_angle_beta [95.1948]
_cell_angle_gamma [100.1510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CaF6]
_chemical_formula_sum '[K2 Ca1 F6]'
_cell_volume [157.5694]
_cell_formula_units_Z [1]
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  0.4940  0.2797  0.6669  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0788  0.9707  0.2910  1.0
  F  F3  2  0.1213  0.5729  0.6211  1.0
  F  F4  2  0.4245  0.7462  0.9252  1.0
]