data_ZrTiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   146.69
_cell_angle_beta   146.69
_cell_angle_gamma   47.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiRu
_chemical_formula_sum   'Zr1 Ti1 Ru1'
_cell_volume   52.0
_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
  Zr  Zr2  1  0.0  0.0  0.72  1.0
  Ti  Ti1  1  0.0  0.0  0.57  1.0
  Ru  Ru0  1  0.0  0.0  0.09  1.0

data_ZrTiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   113.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiRu
_chemical_formula_sum   'Zr2 Ti2 Ru2'
_cell_volume   103.99
_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
  Zr  Zr0  2  0.0  0.0  0.28  1.0
  Ti  Ti1  2  0.0  0.0  0.43  1.0
  Ru  Ru2  2  0.0  0.0  0.91  1.0

Zr Ti Ru
Zr Ti Ru 0 1 o o o 0 2 o o + 