data_[Sc4Ti8In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.8983]
_cell_length_b [6.0681]
_cell_length_c [10.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScTi2In]
_chemical_formula_sum '[Sc4 Ti8 In4]'
_cell_volume [312.5921]
_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  4  0.5000  0.2482  0.9160  1
  Ti  Ti1  4  0.0000  0.2390  0.0893  1
  Ti  Ti2  2  0.0000  0.0000  0.8271  1
  Ti  Ti3  2  0.5000  0.0000  0.1633  1
  In  In4  2  0.0000  0.0000  0.3342  1
  In  In5  2  0.5000  0.0000  0.6648  1
]