data_[K1Ca2Ti1F8]
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
  Ti  1.5400  1.4000  0.8517
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0118]
_cell_length_b [7.2411]
_cell_length_c [5.3449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KCa2TiF8]
_chemical_formula_sum '[K1 Ca2 Ti1 F8]'
_cell_volume [193.9630]
_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  1  0.0000  0.5000  0.0000  1
  Ca  Ca1  2  0.5000  0.2461  0.5000  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  F  F3  4  0.2058  0.1917  0.1807  1
  F  F4  2  0.2745  0.0000  0.7104  1
  F  F5  2  0.3054  0.5000  0.6508  1
]