data_[Nd2Sb6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.2100]
_cell_length_b [4.0684]
_cell_length_c [12.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(SbSe2)3]
_chemical_formula_sum '[Nd2 Sb6 Se12]'
_cell_volume [591.4200]
_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  0.3102  0.2500  0.9655  1.0
  Sb  Sb1  2  0.1015  0.7500  0.1503  1.0
  Sb  Sb2  2  0.1610  0.2500  0.5669  1.0
  Sb  Sb3  2  0.4617  0.7500  0.7061  1.0
  Se  Se4  2  0.0973  0.7500  0.4160  1.0
  Se  Se5  2  0.1128  0.7500  0.9392  1.0
  Se  Se6  2  0.2547  0.2500  0.2002  1.0
  Se  Se7  2  0.2715  0.7500  0.7700  1.0
  Se  Se8  2  0.3771  0.2500  0.5463  1.0
  Se  Se9  2  0.4689  0.7500  0.1083  1.0
]