data_[Sc16Bi4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9524]
_cell_length_b [12.6746]
_cell_length_c [12.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4BiSe2]
_chemical_formula_sum '[Sc16 Bi4 Se8]'
_cell_volume [642.3290]
_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  8  0.0000  0.2366  0.6226  1
  Sc  Sc1  4  0.0000  0.0722  0.2500  1
  Sc  Sc2  4  0.0000  0.5000  0.0000  1
  Bi  Bi3  4  0.0000  0.3965  0.2500  1
  Se  Se4  8  0.0000  0.1345  0.0563  1
]