data_SiBiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   135.81
_cell_angle_beta   117.91
_cell_angle_gamma   79.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBiRu2
_chemical_formula_sum   'Si1 Bi1 Ru2'
_cell_volume   67.95
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.73  1.0
  Ru  Ru1  1  0.82  0.0  0.52  1.0
  Ru  Ru2  1  0.0  0.5  0.21  1.0

data_SiBiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   62.09
_cell_angle_beta   67.91
_cell_angle_gamma   67.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBiRu2
_chemical_formula_sum   'Si1 Bi1 Ru2'
_cell_volume   67.95
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.73  0.0  0.27  1.0
  Ru  Ru2  1  0.21  -0.0  0.29  1.0
  Ru  Ru3  1  0.7  0.82  0.48  1.0

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