data_BaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu
_chemical_formula_sum   'Ba2 Ru2'
_cell_volume   124.81
_cell_formula_units_Z   2
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  0.8  0.0  0.58  1.0
  Ba  Ba1  1  0.0  0.8  0.03  1.0
  Ru  Ru2  1  0.8  0.0  0.59  1.0
  Ru  Ru3  1  0.0  0.8  0.01  1.0

data_BaRu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BaRu
_chemical_formula_sum   'Ba4 Ru4'
_cell_volume   249.62
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.1  0.0  0.72  1.0
  Ru  Ru1  4  0.1  0.0  0.71  1.0

Ba Ba Ru Ru
Ba Ba Ru Ru 0 2 o o o 1 3 o o o 