data_CaSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.67
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiRu2
_chemical_formula_sum   'Ca1 Si1 Ru2'
_cell_volume   68.44
_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  0.35  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.88  0.84  0.95  1.0
  Ru  Ru2  1  0.86  0.84  0.17  1.0

data_CaSiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.67
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiRu2
_chemical_formula_sum   'Ca1 Si1 Ru2'
_cell_volume   68.44
_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  0.35  0.0  0.06  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.86  0.84  0.17  1.0
  Ru  Ru3  1  0.88  0.84  0.95  1.0

Ca Si Ru Ru
Ca Si Ru Ru 0 1 o o o 1 2 - - - 1 3 - - o 2 3 o o + 