data_[Sc12Si4Bi2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2419]
_cell_length_b [3.9294]
_cell_length_c [7.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Si2BiSe3]
_chemical_formula_sum '[Sc12 Si4 Bi2 Se6]'
_cell_volume [526.4118]
_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  0.0082  0.0000  0.2703  1.0
  Sc  Sc1  4  0.1713  0.5000  0.5771  1.0
  Sc  Sc2  4  0.1746  0.5000  0.1069  1.0
  Si  Si3  4  0.1682  0.0000  0.3377  1.0
  Bi  Bi4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1634  0.0000  0.8346  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]