data_[La9Tl3N2]
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 [P-3m1]
_cell_length_a [7.2710]
_cell_length_b [7.2710]
_cell_length_c [8.8981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La9Tl3N2]
_chemical_formula_sum '[La9 Tl3 N2]'
_cell_volume [407.3942]
_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
[
  La  La0  6  0.1721  0.3442  0.6729  1
  La  La1  3  0.0000  0.5000  0.0000  1
  Tl  Tl2  2  0.3333  0.6667  0.3339  1
  Tl  Tl3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.3333  0.6667  0.8289  1
]