data_[Tl1Mo3N5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2230]
_cell_length_b [5.2230]
_cell_length_c [5.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TlMo3N5]
_chemical_formula_sum '[Tl1 Mo3 N5]'
_cell_volume [138.8115]
_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  1  0.0000  0.0000  0.0000  1
  Mo  Mo1  3  0.0000  0.5000  0.5000  1
  N  N2  4  0.3333  0.6667  0.2672  1
  N  N3  1  0.0000  0.0000  0.5000  1
]