data_ZrRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ru
_chemical_formula_sum   'Zr1 Re2 Ru1'
_cell_volume   65.68
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.9  0.28  1.0
  Re  Re1  1  0.9  0.0  0.28  1.0
  Ru  Ru2  1  0.9  0.9  0.0  1.0

data_ZrRe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrRe2Ru
_chemical_formula_sum   'Zr2 Re4 Ru2'
_cell_volume   131.37
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Re  Re1  4  0.45  0.45  0.28  1.0
  Ru  Ru2  2  0.4  0.5  -0.0  1.0

Zr Re Re Ru
Zr Re Re Ru 0 3 - - o 1 2 - + o 