data_[Sc20In4Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0196]
_cell_length_b [8.2293]
_cell_length_c [10.4965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc5InSn]
_chemical_formula_sum '[Sc20 In4 Sn4]'
_cell_volume [676.2053]
_cell_formula_units_Z [4]
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  0.1218  0.3622  0.0275  1
  Sc  Sc1  8  0.2020  0.2043  0.3378  1
  Sc  Sc2  4  0.0000  0.1334  0.7500  1
  In  In3  4  0.0000  0.0000  0.0000  1
  Sn  Sn4  4  0.0000  0.4888  0.7500  1
]