data_[Ti12Ga2Re10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3977]
_cell_length_b [6.2824]
_cell_length_c [13.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti6GaRe5]
_chemical_formula_sum '[Ti12 Ga2 Re10]'
_cell_volume [366.4886]
_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
[
  Ti  Ti0  8  0.0000  0.2547  0.8302  1
  Ti  Ti1  4  0.0000  0.2387  0.5000  1
  Ga  Ga2  2  0.0000  0.0000  0.0000  1
  Re  Re3  4  0.0000  0.0000  0.3327  1
  Re  Re4  4  0.0000  0.5000  0.3375  1
  Re  Re5  2  0.0000  0.5000  0.0000  1
]