data_BaIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   151.72
_cell_angle_beta   128.0
_cell_angle_gamma   60.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Ru
_chemical_formula_sum   'Ba1 Ir2 Ru1'
_cell_volume   78.69
_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  0.46  0.0  0.59  1.0
  Ir  Ir1  1  0.0  0.0  0.99  1.0
  Ir  Ir2  1  0.0  0.62  0.55  1.0
  Ru  Ru3  1  0.0  0.0  0.51  1.0

data_BaIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.23
_cell_length_c   5.97
_cell_angle_alpha   116.0
_cell_angle_beta   104.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Ru
_chemical_formula_sum   'Ba1 Ir2 Ru1'
_cell_volume   78.69
_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  0.59  0.13  1.0
  Ru  Ru1  1  0.0  0.51  0.51  1.0
  Ir  Ir2  1  0.0  0.99  0.99  1.0
  Ir  Ir3  1  0.38  0.93  0.93  1.0

Ba Ir Ir Ru