data_[Ti9Re30]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0927]
_cell_length_b [5.0927]
_cell_length_c [26.8267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti3Re10]
_chemical_formula_sum '[Ti9 Re30]'
_cell_volume [602.5433]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.4532  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Re  Re2  18  0.0029  0.5015  0.4115  1
  Re  Re3  6  0.0000  0.0000  0.1692  1
  Re  Re4  6  0.0000  0.0000  0.3499  1
]