data_AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIr
_chemical_formula_sum   'As2 Ir2'
_cell_volume   64.18
_cell_formula_units_Z   2
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
  As  As0  1  0.57  0.39  0.9  1.0
  As  As1  1  0.57  0.61  0.97  1.0
  Ir  Ir2  1  0.57  0.96  0.9  1.0
  Ir  Ir3  1  0.57  0.04  0.97  1.0

data_AsIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.14
_cell_length_b   3.87
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsIr
_chemical_formula_sum   'As2 Ir2'
_cell_volume   64.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  As  As0  2  0.39  0.03  0.39  1.0
  Ir  Ir1  2  0.04  0.97  0.04  1.0

As As Ir Ir