data_[Cs2K1Ca1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [6.7464]
_cell_length_b [6.7527]
_cell_length_c [6.8271]
_cell_angle_alpha [119.2617]
_cell_angle_beta [119.5423]
_cell_angle_gamma [90.0160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2KCaF6]
_chemical_formula_sum '[Cs2 K1 Ca1 F6]'
_cell_volume [223.8090]
_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
[
  Cs  Cs0  2  0.2520  0.7523  0.5000  1.0
  K  K1  1  0.5000  0.5000  0.0000  1.0
  Ca  Ca2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.1671  0.7075  0.9859  1.0
  F  F4  2  0.2437  0.2232  0.4623  1.0
  F  F5  2  0.2821  0.1711  0.9936  1.0
]