data_BaCoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   131.71
_cell_angle_beta   131.71
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoRu2
_chemical_formula_sum   'Ba1 Co1 Ru2'
_cell_volume   72.84
_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  0.17  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.09  0.0  0.08  1.0
  Ru  Ru3  1  0.0  0.09  0.08  1.0

data_BaCoRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   125.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCoRu2
_chemical_formula_sum   'Ba2 Co2 Ru4'
_cell_volume   145.67
_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  0.33  0.5  0.83  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.46  0.45  0.01  1.0

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