data_[Tl8Bi6N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0339]
_cell_length_b [3.3429]
_cell_length_c [9.2583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl4Bi3N4]
_chemical_formula_sum '[Tl8 Bi6 N8]'
_cell_volume [561.5887]
_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
[
  Tl  Tl0  4  0.0077  0.5000  0.8214  1
  Tl  Tl1  4  0.1698  0.0000  0.5158  1
  Bi  Bi2  4  0.1764  0.0000  0.1446  1
  Bi  Bi3  2  0.0000  0.0000  0.5000  1
  N  N4  4  0.0887  0.5000  0.0688  1
  N  N5  4  0.2051  0.5000  0.3396  1
]