data_[Sc12B4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5753]
_cell_length_b [3.3912]
_cell_length_c [5.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3BSe]
_chemical_formula_sum '[Sc12 B4 Se4]'
_cell_volume [356.1784]
_cell_formula_units_Z [4]
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  0.0018  0.0000  0.7594  1
  Sc  Sc1  4  0.1410  0.5000  0.0708  1
  Sc  Sc2  4  0.1976  0.0000  0.6196  1
  B  B3  4  0.2404  0.0000  0.0700  1
  Se  Se4  4  0.0899  0.5000  0.5426  1
]