data_[Na4Ca4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.9434]
_cell_length_b [5.8207]
_cell_length_c [11.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaCaF4]
_chemical_formula_sum '[Na4 Ca4 F16]'
_cell_volume [333.6421]
_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
[
  Na  Na0  4  0.0000  0.2500  0.6288  1.0
  Ca  Ca1  4  0.0000  0.2500  0.1222  1.0
  F  F2  8  0.2457  0.0000  0.0000  1.0
  F  F3  8  0.2500  0.0127  0.2500  1.0
]