data_[Ca32H4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3285]
_cell_length_b [10.3285]
_cell_length_c [10.3285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ca8HN4]
_chemical_formula_sum '[Ca32 H4 N16]'
_cell_volume [1101.8380]
_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  0.1117  0.1117  0.6117  1.0
  Ca  Ca1  16  0.1394  0.1394  0.1394  1.0
  H  H2  4  0.2500  0.2500  0.7500  1.0
  N  N3  16  0.1253  0.1253  0.3747  1.0
]