data_[Sc16Si2Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0157]
_cell_length_b [4.7623]
_cell_length_c [6.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8SiSn2]
_chemical_formula_sum '[Sc16 Si2 Sn4]'
_cell_volume [502.8220]
_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  0.0169  0.0000  0.7747  1
  Sc  Sc1  4  0.0873  0.5000  0.4626  1
  Sc  Sc2  4  0.1495  0.5000  0.0036  1
  Sc  Sc3  4  0.2229  0.0000  0.3178  1
  Si  Si4  2  0.0000  0.5000  0.0000  1
  Sn  Sn5  4  0.1764  0.0000  0.7473  1
]