data_BaBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.22
_cell_angle_alpha   109.33
_cell_angle_beta   109.33
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBRu2
_chemical_formula_sum   'Ba1 B1 Ru2'
_cell_volume   85.29
_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  Ba1  1  0.87  0.0  0.43  1.0
  B  B0  1  0.4  0.0  0.2  1.0
  Ru  Ru2  1  0.82  0.0  0.51  1.0
  Ru  Ru3  1  1.0  0.0  0.24  1.0

data_BaBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.15
_cell_length_c   6.22
_cell_angle_alpha   109.33
_cell_angle_beta   90.0
_cell_angle_gamma   119.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBRu2
_chemical_formula_sum   'Ba1 B1 Ru2'
_cell_volume   85.29
_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  0.13  0.57  1.0
  B  B1  1  0.0  0.6  0.8  1.0
  Ru  Ru2  1  0.0  0.0  0.76  1.0
  Ru  Ru3  1  0.0  0.18  0.49  1.0

Ba B Ru Ru