data_[Nd12Tl4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [11.5709]
_cell_length_b [14.4431]
_cell_length_c [7.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3TlSe6]
_chemical_formula_sum '[Nd12 Tl4 Se24]'
_cell_volume [1189.1627]
_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
[
  Nd  Nd0  8  0.1854  0.0970  0.0149  1.0
  Nd  Nd1  4  0.0000  0.4060  0.1138  1.0
  Tl  Tl2  4  0.0000  0.2021  0.4931  1.0
  Se  Se3  8  0.1626  0.4667  0.8165  1.0
  Se  Se4  8  0.1749  0.2710  0.2810  1.0
  Se  Se5  4  0.0000  0.0306  0.3183  1.0
  Se  Se6  4  0.0000  0.2225  0.8647  1.0
]