data_Ti2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   19.29
_cell_angle_beta   19.29
_cell_angle_gamma   19.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VRu
_chemical_formula_sum   'Ti2 V1 Ru1'
_cell_volume   60.96
_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  Ti1  1  0.0  0.0  0.06  1.0
  Ti  Ti2  1  0.0  0.0  0.29  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.68  1.0

data_Ti2VRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   101.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2VRu
_chemical_formula_sum   'Ti4 V2 Ru2'
_cell_volume   121.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.71  1.0
  Ti  Ti1  2  0.0  0.0  0.94  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.32  1.0

Ti Ti V Ru