data_[Sc1Nb3]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7809]
_cell_length_b [4.9515]
_cell_length_c [5.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ScNb3]
_chemical_formula_sum '[Sc1 Nb3]'
_cell_volume [77.1746]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0297  1
  Nb  Nb1  1  0.0000  0.5000  0.3008  1
  Nb  Nb2  1  0.5000  0.0000  0.5366  1
  Nb  Nb3  1  0.5000  0.5000  0.7994  1
]