data_[Ba12Ta8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9929]
_cell_length_b [17.0689]
_cell_length_c [8.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba3(TaN2)2]
_chemical_formula_sum '[Ba12 Ta8 N16]'
_cell_volume [822.0000]
_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  0.0000  0.1188  0.9232  1.0
  Ba  Ba1  4  0.0000  0.2500  0.4087  1.0
  Ta  Ta2  8  0.0000  0.0469  0.3479  1.0
  N  N3  8  0.0000  0.0726  0.5875  1.0
  N  N4  8  0.2500  0.1073  0.2500  1.0
]