data_[La12Tl4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9509]
_cell_length_b [6.6141]
_cell_length_c [11.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3TlN]
_chemical_formula_sum '[La12 Tl4 N4]'
_cell_volume [562.4522]
_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
[
  La  La0  4  0.0760  0.0703  0.3776  1
  La  La1  4  0.2006  0.5833  0.5349  1
  La  La2  4  0.3436  0.1546  0.7720  1
  Tl  Tl3  4  0.4272  0.6769  0.8861  1
  N  N4  4  0.0664  0.2412  0.5788  1
]