data_[Nd16Te8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.3928]
_cell_length_b [15.1524]
_cell_length_c [16.3837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Nd2TeSe2]
_chemical_formula_sum '[Nd16 Te8 Se16]'
_cell_volume [1338.7712]
_cell_formula_units_Z [8]
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  16  0.0000  0.1196  0.5000  1
  Te  Te1  8  0.0000  0.0000  0.0000  1
  Se  Se2  16  0.0000  0.0000  0.3482  1
]