data_[Nd2Sc6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2406]
_cell_length_b [3.9776]
_cell_length_c [11.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(ScSe2)3]
_chemical_formula_sum '[Nd2 Sc6 Se12]'
_cell_volume [483.1119]
_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  0.0510  0.7500  0.7009  1.0
  Sc  Sc1  2  0.1589  0.7500  0.0886  1.0
  Sc  Sc2  2  0.3198  0.2500  0.5013  1.0
  Sc  Sc3  2  0.4438  0.7500  0.8370  1.0
  Se  Se4  2  0.0827  0.2500  0.9123  1.0
  Se  Se5  2  0.1235  0.7500  0.4672  1.0
  Se  Se6  2  0.2037  0.2500  0.2495  1.0
  Se  Se7  2  0.2713  0.2500  0.7307  1.0
  Se  Se8  2  0.3905  0.7500  0.0573  1.0
  Se  Se9  2  0.4777  0.7500  0.6141  1.0
]