data_[Ti12Tl4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9985]
_cell_length_b [4.1754]
_cell_length_c [8.2351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3TlN]
_chemical_formula_sum '[Ti12 Tl4 N4]'
_cell_volume [310.3541]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.1111  0.0000  0.1785  1
  Ti  Ti1  4  0.1345  0.0000  0.6875  1
  Ti  Ti2  4  0.1477  0.5000  0.9472  1
  Tl  Tl3  4  0.1118  0.5000  0.4227  1
  N  N4  4  0.1200  0.0000  0.9307  1
]