data_[Gd6Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9213]
_cell_length_b [5.0866]
_cell_length_c [8.4581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GdTi]
_chemical_formula_sum '[Gd6 Ti6]'
_cell_volume [290.9007]
_cell_formula_units_Z [6]
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  0.0249  0.7500  0.6174  1
  Gd  Gd1  2  0.3123  0.2500  0.7685  1
  Gd  Gd2  2  0.4494  0.2500  0.3444  1
  Ti  Ti3  2  0.0995  0.2500  0.0528  1
  Ti  Ti4  2  0.1545  0.7500  0.2426  1
  Ti  Ti5  2  0.3041  0.7500  0.9839  1
]