data_As2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.19
_cell_length_b   10.19
_cell_length_c   10.19
_cell_angle_alpha   163.3
_cell_angle_beta   160.29
_cell_angle_gamma   25.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Ir
_chemical_formula_sum   'As4 Ir2'
_cell_volume   102.46
_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  0.48  0.13  0.84  1.0
  As  As1  1  0.0  0.62  0.09  1.0
  As  As2  1  0.48  0.13  0.1  1.0
  As  As3  1  0.0  0.62  0.82  1.0
  Ir  Ir4  1  0.0  0.87  0.42  1.0
  Ir  Ir5  1  0.48  0.87  0.51  1.0

data_As2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.96
_cell_length_b   3.49
_cell_length_c   10.19
_cell_angle_alpha   99.85
_cell_angle_beta   98.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As2Ir
_chemical_formula_sum   'As4 Ir2'
_cell_volume   102.46
_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  0.26  0.12  0.86  1.0
  As  As1  2  0.26  0.38  0.12  1.0
  Ir  Ir2  2  0.0  0.45  0.19  1.0

As As As As Ir Ir
As As As As Ir Ir 0 5 o - o 0 3 + o + 0 3 + - o 0 3 o o o 0 3 o - - 1 4 o o o 1 2 o + + 1 2 o o o 1 2 - + o 1 2 - o - 2 4 o - - 2 4 + - o 3 5 - o o 3 5 o o + 