data_[Nd2Tl10Se10]
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 [C2/m]
_cell_length_a [14.4874]
_cell_length_b [5.9384]
_cell_length_c [9.2045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd(TlSe)5]
_chemical_formula_sum '[Nd2 Tl10 Se10]'
_cell_volume [751.2582]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1757  0.5000  0.3142  1.0
  Tl  Tl2  4  0.1802  0.5000  0.8540  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Se  Se4  4  0.1555  0.0000  0.8406  1.0
  Se  Se5  4  0.1561  0.0000  0.3117  1.0
  Se  Se6  2  0.0000  0.5000  0.0000  1.0
]