data_Re2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BiRu
_chemical_formula_sum   'Re2 Bi1 Ru1'
_cell_volume   69.03
_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
  Re  Re1  1  0.55  0.55  0.59  1.0
  Re  Re2  1  0.55  0.55  0.55  1.0
  Bi  Bi0  1  0.0  0.0  0.57  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Re2BiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2BiRu
_chemical_formula_sum   'Re4 Bi2 Ru2'
_cell_volume   138.06
_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
  Re  Re0  2  0.05  0.5  0.55  1.0
  Re  Re1  2  0.05  0.5  0.59  1.0
  Bi  Bi2  2  0.0  0.0  0.57  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Re Re Bi Ru
Re Re Bi Ru 0 1 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 + + + 0 3 + o + 0 3 o + + 0 3 o o + 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 + + + 2 3 o o + 3 3 + o o 3 3 o + o 