data_[Sc16Ga4Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5035]
_cell_length_b [4.6022]
_cell_length_c [6.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Ga2Si]
_chemical_formula_sum '[Sc16 Ga4 Si2]'
_cell_volume [475.5434]
_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  0.0245  0.0000  0.7770  1.0
  Sc  Sc1  4  0.0907  0.5000  0.4589  1.0
  Sc  Sc2  4  0.1551  0.5000  0.9862  1.0
  Sc  Sc3  4  0.2165  0.0000  0.3167  1.0
  Ga  Ga4  4  0.1821  0.0000  0.7490  1.0
  Si  Si5  2  0.0000  0.5000  0.0000  1.0
]