data_CrRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Ru
_chemical_formula_sum   'Cr1 Re2 Ru1'
_cell_volume   55.9
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.36  0.36  0.82  1.0
  Re  Re2  1  0.36  0.36  0.75  1.0
  Ru  Ru3  1  0.0  0.0  0.78  1.0

data_CrRe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrRe2Ru
_chemical_formula_sum   'Cr2 Re4 Ru2'
_cell_volume   111.79
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.36  0.0  0.75  1.0
  Re  Re2  2  0.36  0.0  0.82  1.0
  Ru  Ru3  2  0.0  0.0  0.78  1.0

Cr Re Re Ru
Cr Re Re Ru 0 3 o o - 0 1 o o - 1 2 o o o 1 3 o o o 2 3 o o o 