data_BaSbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   42.47
_cell_angle_beta   42.47
_cell_angle_gamma   42.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSbIr2
_chemical_formula_sum   'Ba1 Sb1 Ir2'
_cell_volume   104.16
_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  0.61  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.31  1.0
  Ir  Ir2  1  0.0  0.0  0.9  1.0

data_BaSbIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.93
_cell_length_b   4.58
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   114.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSbIr2
_chemical_formula_sum   'Ba2 Sb2 Ir4'
_cell_volume   208.33
_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  0.0  0.0  0.61  1.0
  Sb  Sb1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.31  1.0
  Ir  Ir3  2  0.0  0.0  0.9  1.0

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