data_Ba2SbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbIr
_chemical_formula_sum   'Ba2 Sb1 Ir1'
_cell_volume   126.14
_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  0.8  0.27  0.94  1.0
  Ba  Ba1  1  0.8  0.73  0.94  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.59  0.0  0.0  1.0

data_Ba2SbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   103.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbIr
_chemical_formula_sum   'Ba2 Sb1 Ir1'
_cell_volume   126.14
_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  0.94  0.8  0.27  1.0
  Ba  Ba1  1  0.94  0.8  0.73  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.59  0.0  1.0

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