data_[Nd6Er4Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1644]
_cell_length_b [4.0509]
_cell_length_c [8.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Er2ScSe6]
_chemical_formula_sum '[Nd6 Er4 Sc2 Se12]'
_cell_volume [591.4492]
_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  4  0.1683  0.0000  0.8359  1.0
  Nd  Nd1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.1651  0.0000  0.3307  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0026  0.0000  0.2312  1.0
  Se  Se5  4  0.1587  0.5000  0.0912  1.0
  Se  Se6  4  0.1711  0.5000  0.5731  1.0
]