data_TiGaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   137.63
_cell_angle_beta   137.63
_cell_angle_gamma   61.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaRu2
_chemical_formula_sum   'Ti1 Ga1 Ru2'
_cell_volume   57.75
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.82  0.0  0.17  1.0
  Ru  Ru1  1  0.0  0.0  0.34  1.0
  Ru  Ru2  1  0.0  0.82  0.17  1.0

data_TiGaRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   5.05
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaRu2
_chemical_formula_sum   'Ti1 Ga1 Ru2'
_cell_volume   57.75
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.83  0.0  0.65  1.0
  Ru  Ru2  1  0.65  0.82  0.65  1.0
  Ru  Ru3  1  0.66  0.0  0.66  1.0

Ti Ga Ru Ru