data_Ba2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   8.98
_cell_angle_alpha   102.99
_cell_angle_beta   102.99
_cell_angle_gamma   58.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InIr
_chemical_formula_sum   'Ba2 In1 Ir1'
_cell_volume   152.93
_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  0.43  0.0  0.69  1.0
  Ba  Ba1  1  0.21  0.0  0.99  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.82  0.0  0.34  1.0

data_Ba2InIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.55
_cell_length_c   8.98
_cell_angle_alpha   102.99
_cell_angle_beta   90.0
_cell_angle_gamma   119.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InIr
_chemical_formula_sum   'Ba2 In1 Ir1'
_cell_volume   152.93
_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  0.57  0.31  1.0
  Ba  Ba1  1  0.0  0.79  0.01  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.18  0.66  1.0

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