data_[Ti6Ga8Ru2]
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 [Pmn2_1]
_cell_length_a [9.1139]
_cell_length_b [4.8754]
_cell_length_c [5.6089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti3Ga4Ru]
_chemical_formula_sum '[Ti6 Ga8 Ru2]'
_cell_volume [249.2241]
_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  4  0.2293  0.0117  0.8240  1.0
  Ti  Ti1  2  0.0000  0.3239  0.2987  1.0
  Ga  Ga2  4  0.2438  0.5132  0.0639  1.0
  Ga  Ga3  2  0.0000  0.3754  0.8113  1.0
  Ga  Ga4  2  0.0000  0.8346  0.5363  1.0
  Ru  Ru5  2  0.0000  0.8535  0.0625  1.0
]