data_Ba2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17
_cell_length_b   10.17
_cell_length_c   10.17
_cell_angle_alpha   20.06
_cell_angle_beta   20.06
_cell_angle_gamma   20.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VRu
_chemical_formula_sum   'Ba2 V1 Ru1'
_cell_volume   108.25
_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  0.0  0.28  1.0
  Ba  Ba1  1  0.0  0.0  0.6  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.94  1.0

data_Ba2VRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.54
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2VRu
_chemical_formula_sum   'Ba4 V2 Ru2'
_cell_volume   216.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.4  1.0
  Ba  Ba1  2  0.0  0.0  0.72  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.06  1.0

Ba Ba V Ru
Ba Ba V Ru 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 3 o o - 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o + 1 3 o o o 2 3 o o - 