data_[Lu2Sc1Nb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7959]
_cell_length_b [3.7959]
_cell_length_c [6.7546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Lu2ScNb]
_chemical_formula_sum '[Lu2 Sc1 Nb1]'
_cell_volume [97.3235]
_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
[
  Lu  Lu0  2  0.0000  0.0000  0.2274  1
  Sc  Sc1  1  0.5000  0.5000  0.5000  1
  Nb  Nb2  1  0.5000  0.5000  0.0000  1
]