data_[Tl4Se3N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3327]
_cell_length_b [6.8917]
_cell_length_c [7.3160]
_cell_angle_alpha [99.6084]
_cell_angle_beta [106.8829]
_cell_angle_gamma [115.3500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl4Se3N4]
_chemical_formula_sum '[Tl4 Se3 N4]'
_cell_volume [259.9798]
_cell_formula_units_Z [1]
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  2  0.1521  0.7307  0.7040  1
  Tl  Tl1  2  0.4699  0.3178  0.6268  1
  Se  Se2  2  0.0521  0.8715  0.2638  1
  Se  Se3  1  0.0000  0.5000  0.0000  1
  N  N4  2  0.2300  0.1080  0.7748  1
  N  N5  2  0.2781  0.5277  0.5296  1
]