data_Ba2ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   159.16
_cell_angle_beta   154.99
_cell_angle_gamma   32.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScIr
_chemical_formula_sum   'Ba2 Sc1 Ir1'
_cell_volume   142.28
_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  0.78  0.0  0.63  1.0
  Ba  Ba1  1  0.0  0.13  0.79  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.42  1.0

data_Ba2ScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.25
_cell_length_c   9.82
_cell_angle_alpha   102.5
_cell_angle_beta   100.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScIr
_chemical_formula_sum   'Ba2 Sc1 Ir1'
_cell_volume   142.28
_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  0.14  0.37  0.14  1.0
  Ba  Ba1  1  0.21  0.34  0.34  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.58  0.58  0.58  1.0

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