data_[Sc32Se48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.7355]
_cell_length_b [10.9008]
_cell_length_c [23.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc32 Se48]'
_cell_volume [1948.7922]
_cell_formula_units_Z [16]
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
[
  Sc  Sc0  16  0.0000  0.0000  0.0830  1
  Sc  Sc1  16  0.0000  0.0000  0.2512  1
  Se  Se2  32  0.0053  0.2470  0.0815  1
  Se  Se3  16  0.0045  0.2500  0.2500  1
]