data_[Ta8N16Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.8975]
_cell_length_b [8.8975]
_cell_length_c [8.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaN2Cl]
_chemical_formula_sum '[Ta8 N16 Cl8]'
_cell_volume [704.3649]
_cell_formula_units_Z [8]
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
[
  Ta  Ta0  8  0.0000  0.0000  0.0000  1
  N  N1  16  0.1250  0.1250  0.1250  1
  Cl  Cl2  8  0.0000  0.0000  0.5000  1
]