data_[Nd2Tl2Si2Se8]
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
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8267]
_cell_length_b [6.9379]
_cell_length_c [9.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdTlSiSe4]
_chemical_formula_sum '[Nd2 Tl2 Si2 Se8]'
_cell_volume [409.8921]
_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  0.2338  0.2500  0.5544  1.0
  Tl  Tl1  2  0.2529  0.2500  0.0666  1.0
  Si  Si2  2  0.2189  0.7500  0.3184  1.0
  Se  Se3  4  0.0033  0.5056  0.7227  1.0
  Se  Se4  2  0.4074  0.7500  0.5732  1.0
  Se  Se5  2  0.4140  0.7500  0.1563  1.0
]