data_[Sc12Ge2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.4398]
_cell_length_b [6.4398]
_cell_length_c [13.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Sc6GeBi2]
_chemical_formula_sum '[Sc12 Ge2 Bi4]'
_cell_volume [539.7499]
_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  0.1919  0.8081  0.1465  1
  Sc  Sc1  4  0.2101  0.7899  0.5000  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  Bi  Bi3  4  0.0000  0.0000  0.3267  1
]