data_[Sc8In4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5528]
_cell_length_b [3.3595]
_cell_length_c [7.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc2In]
_chemical_formula_sum '[Sc8 In4]'
_cell_volume [285.1792]
_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  2  0.0634  0.0000  0.5981  1
  Sc  Sc1  2  0.2127  0.5000  0.9398  1
  Sc  Sc2  2  0.3430  0.0000  0.6795  1
  Sc  Sc3  2  0.3808  0.0000  0.2732  1
  In  In4  2  0.1725  0.5000  0.3381  1
  In  In5  2  0.4942  0.5000  0.0045  1
]