data_[La2Nd4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5631]
_cell_length_b [13.0930]
_cell_length_c [8.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaNd2(TlSe2)3]
_chemical_formula_sum '[La2 Nd4 Tl6 Se12]'
_cell_volume [766.9740]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Nd  Nd1  4  0.0000  0.3333  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1665  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2390  0.1685  0.2114  1.0
  Se  Se5  4  0.2333  0.5000  0.2105  1.0
]