data_[Ba2Th2Ta2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6294]
_cell_length_b [3.6702]
_cell_length_c [9.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaThTaN3]
_chemical_formula_sum '[Ba2 Th2 Ta2 N6]'
_cell_volume [257.0745]
_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  0.1749  0.7500  0.2038  1
  Th  Th1  2  0.1852  0.7500  0.6026  1
  Ta  Ta2  2  0.4163  0.2500  0.8880  1
  N  N3  2  0.1203  0.2500  0.4295  1
  N  N4  2  0.1806  0.2500  0.7849  1
  N  N5  2  0.4648  0.2500  0.1308  1
]