data_[Sc13Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3020]
_cell_length_b [7.8465]
_cell_length_c [8.1850]
_cell_angle_alpha [67.0241]
_cell_angle_beta [77.9114]
_cell_angle_gamma [82.8395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc13Sn2]
_chemical_formula_sum '[Sc13 Sn2]'
_cell_volume [363.9531]
_cell_formula_units_Z [1]
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  2  0.1219  0.4829  0.7505  1.0
  Sc  Sc1  2  0.1977  0.2201  0.1582  1.0
  Sc  Sc2  2  0.2668  0.9365  0.5841  1.0
  Sc  Sc3  2  0.3138  0.6589  0.9753  1.0
  Sc  Sc4  2  0.3747  0.4111  0.3873  1.0
  Sc  Sc5  2  0.4725  0.1459  0.7946  1.0
  Sc  Sc6  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn7  2  0.0641  0.7684  0.3789  1.0
]