data_[Tl3In3N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4344]
_cell_length_b [6.4275]
_cell_length_c [19.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl3In3N]
_chemical_formula_sum '[Tl3 In3 N1]'
_cell_volume [673.6431]
_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  0.9405  0.2530  0.4452  1
  Tl  Tl1  1  0.4356  0.0000  0.3833  1
  In  In2  2  0.4462  0.2673  0.5411  1
  In  In3  1  0.8614  0.0000  0.6055  1
  N  N4  1  0.1827  0.0000  0.5385  1
]