data_BaGaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.68
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaRu2
_chemical_formula_sum   'Ba1 Ga1 Ru2'
_cell_volume   82.98
_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  0.5  0.84  0.73  1.0
  Ga  Ga1  1  0.0  0.0  0.2  1.0
  Ru  Ru2  1  0.5  0.84  0.15  1.0
  Ru  Ru3  1  0.0  0.0  0.22  1.0

data_BaGaRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.68
_cell_length_b   2.99
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaGaRu2
_chemical_formula_sum   'Ba1 Ga1 Ru2'
_cell_volume   82.98
_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  1  0.84  0.5  0.73  1.0
  Ga  Ga1  1  0.0  0.0  0.2  1.0
  Ru  Ru2  1  0.0  0.0  0.22  1.0
  Ru  Ru3  1  0.84  0.5  0.15  1.0

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