data_Ba2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   159.86
_cell_angle_beta   157.73
_cell_angle_gamma   30.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaRu
_chemical_formula_sum   'Ba2 Ta1 Ru1'
_cell_volume   132.09
_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  0.76  0.0  0.87  1.0
  Ba  Ba1  1  0.0  0.94  0.83  1.0
  Ta  Ta3  1  0.0  0.0  0.7  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Ba2TaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.88
_cell_length_c   10.04
_cell_angle_alpha   101.14
_cell_angle_beta   100.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaRu
_chemical_formula_sum   'Ba2 Ta1 Ru1'
_cell_volume   132.09
_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  0.87  0.11  1.0
  Ba  Ba1  1  0.06  0.89  0.89  1.0
  Ta  Ta2  1  0.0  0.7  0.7  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Ba Ta Ru
Ba Ba Ta Ru 0 3 + o + 1 3 o + + 1 2 o + o 