data_ZrRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   2.79
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   118.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ru
_chemical_formula_sum   'Zr1 Re2 Ru1'
_cell_volume   64.54
_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  0.89  0.28  0.32  1.0
  Re  Re1  1  0.89  0.72  0.32  1.0
  Ru  Ru2  1  0.69  0.0  0.0  1.0

data_ZrRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.18
_cell_length_c   5.29
_cell_angle_alpha   115.93
_cell_angle_beta   99.57
_cell_angle_gamma   101.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ru
_chemical_formula_sum   'Zr1 Re2 Ru1'
_cell_volume   64.54
_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  Zr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.04  0.72  0.61  1.0
  Re  Re2  1  0.6  0.28  0.17  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

Zr Re Re Ru