data_[Ca32Se4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.6600]
_cell_length_b [10.6600]
_cell_length_c [10.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca8SeN4]
_chemical_formula_sum '[Ca32 Se4 N16]'
_cell_volume [1211.3666]
_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  16  0.1035  0.1035  0.6035  1.0
  Ca  Ca1  16  0.1420  0.1420  0.1420  1.0
  Se  Se2  4  0.2500  0.2500  0.7500  1.0
  N  N3  16  0.1260  0.1260  0.3740  1.0
]