data_[Ba12Cr8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5621]
_cell_length_b [8.9722]
_cell_length_c [5.7811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3(CrN2)2]
_chemical_formula_sum '[Ba12 Cr8 N16]'
_cell_volume [651.2277]
_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
[
  Ba  Ba0  8  0.1283  0.1310  0.0587  1
  Ba  Ba1  4  0.0000  0.4007  0.7500  1
  Cr  Cr2  8  0.2138  0.3768  0.4394  1
  N  N3  8  0.1461  0.1953  0.5336  1
  N  N4  8  0.1931  0.4693  0.1496  1
]