data_[Nd3Er9Tl12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3963]
_cell_length_b [8.3963]
_cell_length_c [23.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdEr3(TlSe2)4]
_chemical_formula_sum '[Nd3 Er9 Tl12 Se24]'
_cell_volume [1424.0281]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Er  Er1  9  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  9  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se4  18  0.0093  0.5046  0.2649  1.0
  Se  Se5  6  0.0000  0.0000  0.2663  1.0
]