data_[Sc16Ni4Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1570]
_cell_length_b [12.5867]
_cell_length_c [4.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Ni2Bi]
_chemical_formula_sum '[Sc16 Ni4 Bi2]'
_cell_volume [489.4455]
_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  0.2088  0.1291  0.0806  1
  Sc  Sc1  4  0.0000  0.2508  0.5000  1
  Sc  Sc2  4  0.0972  0.5000  0.2958  1
  Ni  Ni3  4  0.0000  0.3048  0.0000  1
  Bi  Bi4  2  0.0000  0.0000  0.5000  1
]