data_BaSbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   7.06
_cell_angle_alpha   99.05
_cell_angle_beta   99.05
_cell_angle_gamma   42.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSbIr2
_chemical_formula_sum   'Ba1 Sb1 Ir2'
_cell_volume   100.69
_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  0.7  0.0  0.48  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.06  0.0  0.14  1.0
  Ir  Ir2  1  0.35  0.0  0.82  1.0

data_BaSbIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.62
_cell_length_c   7.06
_cell_angle_alpha   99.05
_cell_angle_beta   90.0
_cell_angle_gamma   111.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSbIr2
_chemical_formula_sum   'Ba1 Sb1 Ir2'
_cell_volume   100.69
_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  0.3  0.52  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.65  0.18  1.0
  Ir  Ir3  1  0.0  0.94  0.86  1.0

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