data_[Ca24P12F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1718]
_cell_length_b [13.8961]
_cell_length_c [6.7619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca6P3F]
_chemical_formula_sum '[Ca24 P12 F4]'
_cell_volume [1049.7478]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  8  0.1604  0.2697  0.6919  1.0
  Ca  Ca1  8  0.1630  0.4765  0.1908  1.0
  Ca  Ca2  4  0.0000  0.0416  0.6771  1.0
  Ca  Ca3  4  0.0000  0.2228  0.1719  1.0
  P  P4  8  0.1772  0.1073  0.9714  1.0
  P  P5  4  0.0000  0.3899  0.9072  1.0
  F  F6  4  0.0000  0.1942  0.5209  1.0
]