data_InAsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.54
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsIr2
_chemical_formula_sum   'In1 As1 Ir2'
_cell_volume   65.93
_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
  In  In1  1  0.0  0.0  0.06  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.52  0.77  0.69  1.0
  Ir  Ir3  1  0.52  0.77  0.44  1.0

data_InAsIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.54
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsIr2
_chemical_formula_sum   'In1 As1 Ir2'
_cell_volume   65.93
_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
  In  In0  1  0.0  0.0  0.06  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.52  0.77  0.44  1.0
  Ir  Ir3  1  0.52  0.77  0.69  1.0

In As Ir Ir
In As Ir Ir 0 1 o o o 2 3 o o o 