data_[Sc4Ti4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3732]
_cell_length_b [4.8183]
_cell_length_c [6.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScTi]
_chemical_formula_sum '[Sc4 Ti4]'
_cell_volume [160.1572]
_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  0.0902  0.7500  0.1257  1
  Ti  Ti1  4  0.0724  0.7500  0.6229  1
]