data_[Ba12Os8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Os  2.2000  1.3000  0.6730
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.4836]
_cell_length_b [10.8347]
_cell_length_c [9.7944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(OsN2)2]
_chemical_formula_sum '[Ba12 Os8 N16]'
_cell_volume [688.0386]
_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  0.1360  0.1588  0.5765  1
  Ba  Ba1  4  0.2500  0.0000  0.9089  1
  Os  Os2  4  0.2004  0.2500  0.2500  1
  Os  Os3  4  0.2500  0.0000  0.2422  1
  N  N4  8  0.0078  0.6083  0.7912  1
  N  N5  8  0.1028  0.6420  0.3423  1
]