data_TiZnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   135.99
_cell_angle_beta   135.99
_cell_angle_gamma   63.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnRu2
_chemical_formula_sum   'Ti1 Zn1 Ru2'
_cell_volume   57.07
_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  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.85  0.0  0.09  1.0
  Ru  Ru0  1  0.0  0.0  0.18  1.0
  Ru  Ru1  1  0.0  0.85  0.09  1.0

data_TiZnRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.93
_cell_angle_alpha   112.0
_cell_angle_beta   112.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnRu2
_chemical_formula_sum   'Ti1 Zn1 Ru2'
_cell_volume   57.07
_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
  Zn  Zn1  1  0.91  0.0  0.76  1.0
  Ru  Ru2  1  0.76  0.85  0.76  1.0
  Ru  Ru3  1  0.82  0.0  0.82  1.0

Ti Zn Ru Ru
Ti Zn Ru Ru 0 2 o o o 1 2 + o o 2 3 o - o 