data_Ba2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.07
_cell_angle_alpha   91.29
_cell_angle_beta   91.29
_cell_angle_gamma   91.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VRu
_chemical_formula_sum   'Ba2 V1 Ru1'
_cell_volume   119.15
_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  0.82  0.06  0.03  1.0
  Ba  Ba1  1  0.82  0.94  0.03  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.77  0.0  0.0  1.0

data_Ba2VRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.07
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2VRu
_chemical_formula_sum   'Ba2 V1 Ru1'
_cell_volume   119.23
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.03  0.06  0.82  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.77  1.0

Ba Ba V Ru