data_[Sc4Nb2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.7989]
_cell_length_b [7.7989]
_cell_length_c [2.9511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2NbSi2]
_chemical_formula_sum '[Sc4 Nb2 Si4]'
_cell_volume [179.4964]
_cell_formula_units_Z [2]
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  0.1260  0.3740  0.0000  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Si  Si2  4  0.1760  0.6760  0.5000  1
]