data_BaCoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   150.27
_cell_angle_beta   128.71
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoRu2
_chemical_formula_sum   'Ba1 Co1 Ru2'
_cell_volume   73.48
_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  0.98  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.49  0.88  1.0
  Ru  Ru3  1  0.48  0.0  0.1  1.0

data_BaCoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.99
_cell_length_c   5.76
_cell_angle_alpha   115.65
_cell_angle_beta   104.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoRu2
_chemical_formula_sum   'Ba1 Co1 Ru2'
_cell_volume   73.48
_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  0.98  0.98  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.1  0.63  1.0
  Ru  Ru3  1  0.51  0.38  0.38  1.0

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