data_SrTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   8.77
_cell_angle_alpha   20.79
_cell_angle_beta   20.79
_cell_angle_gamma   20.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiRu2
_chemical_formula_sum   'Sr1 Ti1 Ru2'
_cell_volume   74.4
_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
  Sr  Sr2  1  0.0  0.0  0.86  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.95  1.0
  Ru  Ru1  1  0.0  0.0  0.78  1.0

data_SrTiRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   102.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTiRu2
_chemical_formula_sum   'Sr2 Ti2 Ru4'
_cell_volume   148.79
_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
  Sr  Sr0  2  0.0  0.0  0.14  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  -0.0  0.0  0.22  1.0
  Ru  Ru3  2  -0.0  0.0  0.05  1.0

Sr Ti Ru Ru
Sr Ti Ru Ru 0 3 o o o 0 2 o o o 1 2 o o - 