data_AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.72
_cell_angle_alpha   104.89
_cell_angle_beta   104.89
_cell_angle_gamma   46.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIr
_chemical_formula_sum   'As2 Ir2'
_cell_volume   65.21
_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  0.36  0.0  0.19  1.0
  As  As1  1  0.54  0.0  0.34  1.0
  Ir  Ir2  1  0.97  0.0  0.83  1.0
  Ir  Ir3  1  0.94  0.0  0.7  1.0

data_AsIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.5
_cell_length_b   4.47
_cell_length_c   4.72
_cell_angle_alpha   104.89
_cell_angle_beta   90.0
_cell_angle_gamma   113.1
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsIr
_chemical_formula_sum   'As2 Ir2'
_cell_volume   65.21
_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  0.0  0.41  0.42  1.0
  Ir  Ir1  2  0.0  0.02  0.07  1.0

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