data_[Ca16N8Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0079]
_cell_length_b [9.7257]
_cell_length_c [6.3167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4N2Cl3]
_chemical_formula_sum '[Ca16 N8 Cl12]'
_cell_volume [799.0397]
_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  0.1265  0.1816  0.5228  1
  Ca  Ca1  8  0.1671  0.4230  0.0711  1
  N  N2  8  0.2079  0.3749  0.4139  1
  Cl  Cl3  8  0.1026  0.1340  0.0230  1
  Cl  Cl4  4  0.0000  0.4108  0.7500  1
]