data_[Sc2Nb2Ga6]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8311]
_cell_length_b [3.8311]
_cell_length_c [12.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ScNbGa3]
_chemical_formula_sum '[Sc2 Nb2 Ga6]'
_cell_volume [188.9710]
_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  2  0.0000  0.0000  0.9919  1
  Nb  Nb1  2  0.0000  0.0000  0.6262  1
  Ga  Ga2  4  0.0000  0.5000  0.2744  1
  Ga  Ga3  2  0.0000  0.0000  0.4234  1
]