data_[Sc10Se16]
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 [C2/m]
_cell_length_a [12.7919]
_cell_length_b [7.6997]
_cell_length_c [9.1423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc5Se8]
_chemical_formula_sum '[Sc10 Se16]'
_cell_volume [654.3324]
_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
[
  Sc  Sc0  4  0.0000  0.2610  0.5000  1
  Sc  Sc1  4  0.2308  0.5000  0.9925  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.2105  0.2400  0.1690  1
  Se  Se4  4  0.0252  0.0000  0.3208  1
  Se  Se5  4  0.0433  0.5000  0.3366  1
]