data_InMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.0
_cell_angle_alpha   98.56
_cell_angle_beta   98.56
_cell_angle_gamma   34.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMoIr2
_chemical_formula_sum   'In1 Mo1 Ir2'
_cell_volume   64.82
_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
  In  In0  1  0.24  0.0  0.47  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.72  0.0  0.14  1.0
  Ir  Ir2  1  0.76  0.0  0.8  1.0

data_InMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.84
_cell_length_c   5.0
_cell_angle_alpha   98.56
_cell_angle_beta   90.0
_cell_angle_gamma   107.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMoIr2
_chemical_formula_sum   'In1 Mo1 Ir2'
_cell_volume   64.82
_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
  In  In0  1  0.0  0.76  0.53  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.24  0.2  1.0
  Ir  Ir3  1  0.0  0.28  0.86  1.0

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