data_Ba2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   134.69
_cell_angle_beta   131.09
_cell_angle_gamma   68.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReRu
_chemical_formula_sum   'Ba2 Re1 Ru1'
_cell_volume   105.77
_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
  Ba  Ba0  1  0.0  0.43  0.57  1.0
  Ba  Ba1  1  0.26  0.0  0.27  1.0
  Re  Re2  1  0.0  0.0  0.83  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Ba2ReRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.85
_cell_length_c   5.86
_cell_angle_alpha   114.45
_cell_angle_beta   112.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReRu
_chemical_formula_sum   'Ba2 Re1 Ru1'
_cell_volume   105.77
_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
  Ba  Ba0  1  0.0  0.27  0.01  1.0
  Ba  Ba1  1  0.57  0.14  0.14  1.0
  Re  Re2  1  0.0  0.83  0.83  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Ba Re Ru