data_[Gd2Nb1Si2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9885]
_cell_length_b [3.9885]
_cell_length_c [7.5706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Gd2NbSi2Ru]
_chemical_formula_sum '[Gd2 Nb1 Si2 Ru1]'
_cell_volume [120.4336]
_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
[
  Gd  Gd0  2  0.0000  0.5000  0.6514  1
  Nb  Nb1  1  0.0000  0.0000  0.0000  1
  Si  Si2  2  0.0000  0.5000  0.2258  1
  Ru  Ru3  1  0.5000  0.5000  0.0000  1
]