data_[Sc16Ga4Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6110]
_cell_length_b [4.5973]
_cell_length_c [6.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Ga2Ge]
_chemical_formula_sum '[Sc16 Ga4 Ge2]'
_cell_volume [482.3893]
_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  0.0257  0.0000  0.7732  1.0
  Sc  Sc1  4  0.0913  0.5000  0.4618  1.0
  Sc  Sc2  4  0.1566  0.5000  0.9865  1.0
  Sc  Sc3  4  0.2168  0.0000  0.3181  1.0
  Ga  Ga4  4  0.1827  0.0000  0.7496  1.0
  Ge  Ge5  2  0.0000  0.5000  0.0000  1.0
]