data_[Ba2Ta2Ni2N6]
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
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2061]
_cell_length_b [3.3030]
_cell_length_c [7.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTaNiN3]
_chemical_formula_sum '[Ba2 Ta2 Ni2 N6]'
_cell_volume [175.3873]
_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  2  0.2247  0.7500  0.2463  1
  Ta  Ta1  2  0.3209  0.2500  0.8632  1
  Ni  Ni2  2  0.0872  0.7500  0.6012  1
  N  N3  2  0.1432  0.7500  0.8699  1
  N  N4  2  0.2007  0.2500  0.5571  1
  N  N5  2  0.4685  0.2500  0.1375  1
]