data_[Ba16Cd2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5776]
_cell_length_b [9.6024]
_cell_length_c [7.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8CdN2]
_chemical_formula_sum '[Ba16 Cd2 N4]'
_cell_volume [1244.9145]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  8  0.1074  0.2141  0.7373  1.0
  Ba  Ba1  4  0.1694  0.0000  0.3165  1.0
  Ba  Ba2  4  0.1765  0.5000  0.2355  1.0
  Cd  Cd3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1786  0.0000  0.6421  1.0
]