data_BaIrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.86
_cell_angle_alpha   109.18
_cell_angle_beta   109.18
_cell_angle_gamma   59.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrPb2
_chemical_formula_sum   'Ba1 Ir1 Pb2'
_cell_volume   118.62
_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  0.0  1.0
  Ir  Ir1  1  0.77  0.0  0.18  1.0
  Pb  Pb2  1  0.46  0.0  0.21  1.0
  Pb  Pb3  1  0.07  0.0  0.14  1.0

data_BaIrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.67
_cell_length_c   6.86
_cell_angle_alpha   109.18
_cell_angle_beta   90.0
_cell_angle_gamma   119.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrPb2
_chemical_formula_sum   'Ba1 Ir1 Pb2'
_cell_volume   118.62
_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  0.0  1.0
  Ir  Ir1  1  0.0  0.23  0.82  1.0
  Pb  Pb2  1  0.0  0.54  0.79  1.0
  Pb  Pb3  1  0.0  0.93  0.86  1.0

Ba Ir Pb Pb
Ba Ir Pb Pb 0 3 o o o 1 2 o o o 1 3 + o o 2 3 o o o 