data_[K24Ca6F36]
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 [R-3c]
_cell_length_a [10.5520]
_cell_length_b [10.5520]
_cell_length_c [12.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K4CaF6]
_chemical_formula_sum '[K24 Ca6 F36]'
_cell_volume [1250.9316]
_cell_formula_units_Z [6]
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  18  0.0000  0.3550  0.7500  1
  K  K1  6  0.0000  0.0000  0.2500  1
  Ca  Ca2  6  0.0000  -0.0000  0.0000  1
  F  F3  36  0.0285  0.1860  0.8975  1
]