data_[Sc16C6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0746]
_cell_length_b [6.8020]
_cell_length_c [5.9189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8C3Se2]
_chemical_formula_sum '[Sc16 C6 Se4]'
_cell_volume [502.3153]
_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  8  0.0987  0.2381  0.3909  1.0
  Sc  Sc1  4  0.0920  0.5000  0.9000  1.0
  Sc  Sc2  4  0.0936  0.0000  0.8960  1.0
  C  C3  4  0.0000  0.2522  0.0000  1.0
  Se  Se4  4  0.2445  0.5000  0.6788  1.0
  C  C5  2  0.0000  0.0000  0.5000  1.0
]