data_BaScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScIr2
_chemical_formula_sum   'Ba1 Sc1 Ir2'
_cell_volume   86.06
_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  0.37  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.68  0.07  0.65  1.0
  Ir  Ir2  1  0.68  0.93  0.65  1.0

data_BaScIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   97.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScIr2
_chemical_formula_sum   'Ba1 Sc1 Ir2'
_cell_volume   86.06
_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  0.37  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.65  0.68  0.07  1.0
  Ir  Ir3  1  0.65  0.68  0.93  1.0

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