data_Ti2ZnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   135.61
_cell_angle_beta   135.61
_cell_angle_gamma   64.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnRu
_chemical_formula_sum   'Ti2 Zn1 Ru1'
_cell_volume   60.2
_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  0.0  1.0
  Ti  Ti2  1  0.89  0.0  0.11  1.0
  Zn  Zn3  1  0.0  0.0  0.22  1.0
  Ru  Ru0  1  0.0  0.89  0.11  1.0

data_Ti2ZnRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.0
_cell_angle_alpha   112.19
_cell_angle_beta   112.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnRu
_chemical_formula_sum   'Ti2 Zn1 Ru1'
_cell_volume   60.2
_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
  Ti  Ti1  1  0.89  0.0  0.78  1.0
  Zn  Zn2  1  0.78  0.0  0.78  1.0
  Ru  Ru3  1  0.78  0.89  0.78  1.0

Ti Ti Zn Ru