data_[Y2Sc4Nb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3192]
_cell_length_b [8.3192]
_cell_length_c [3.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y(ScNb)2]
_chemical_formula_sum '[Y2 Sc4 Nb4]'
_cell_volume [231.2787]
_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
[
  Y  Y0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.1823  0.6823  0.5000  1
  Nb  Nb2  4  0.1099  0.3901  0.0000  1
]