data_[Sc6In6]
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 [P-3m1]
_cell_length_a [5.2356]
_cell_length_b [5.2356]
_cell_length_c [12.2096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ScIn]
_chemical_formula_sum '[Sc6 In6]'
_cell_volume [289.8453]
_cell_formula_units_Z [6]
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  0.0000  0.0000  0.3599  1
  Sc  Sc1  2  0.3333  0.6667  0.6625  1
  Sc  Sc2  2  0.3333  0.6667  0.9321  1
  In  In3  2  0.0000  0.0000  0.1198  1
  In  In4  2  0.3333  0.6667  0.1851  1
  In  In5  2  0.3333  0.6667  0.4197  1
]