data_[Nd4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0179]
_cell_length_b [7.8467]
_cell_length_c [11.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdGeSe3]
_chemical_formula_sum '[Nd4 Ge4 Se12]'
_cell_volume [531.3918]
_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  4  0.2887  0.1258  0.7485  1.0
  Ge  Ge1  4  0.3505  0.6018  0.9305  1.0
  Se  Se2  4  0.0695  0.0285  0.2181  1.0
  Se  Se3  4  0.2122  0.6927  0.0656  1.0
  Se  Se4  4  0.4166  0.1738  0.0671  1.0
]