data_[Ti18Ga36Ru3]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0370]
_cell_length_b [10.0370]
_cell_length_c [10.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti6Ga12Ru]
_chemical_formula_sum '[Ti18 Ga36 Ru3]'
_cell_volume [928.5622]
_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  18  0.0129  0.4267  0.7282  1
  Ga  Ga1  18  0.0538  0.8651  0.3896  1
  Ga  Ga2  18  0.0539  0.1964  0.8295  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]