data_CaTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   2.88
_cell_angle_alpha   102.79
_cell_angle_beta   102.79
_cell_angle_gamma   109.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiRu2
_chemical_formula_sum   'Ca1 Ti1 Ru2'
_cell_volume   67.03
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.98  0.0  0.0  1.0
  Ru  Ru1  1  0.94  0.12  0.33  1.0
  Ru  Ru2  1  0.94  0.88  0.33  1.0

data_CaTiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   109.65
_cell_angle_beta   102.79
_cell_angle_gamma   102.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiRu2
_chemical_formula_sum   'Ca1 Ti1 Ru2'
_cell_volume   67.03
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.98  0.0  1.0
  Ru  Ru2  1  0.33  0.94  0.88  1.0
  Ru  Ru3  1  0.33  0.94  0.12  1.0

Ca Ti Ru Ru