data_As2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.43
_cell_angle_alpha   101.37
_cell_angle_beta   101.37
_cell_angle_gamma   41.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2IrPd
_chemical_formula_sum   'As2 Ir1 Pd1'
_cell_volume   64.91
_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
  As  As0  1  0.1  0.0  0.92  1.0
  As  As1  1  0.78  0.0  0.39  1.0
  Ir  Ir2  1  0.44  0.0  0.65  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_As2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.29
_cell_length_c   5.43
_cell_angle_alpha   101.37
_cell_angle_beta   90.0
_cell_angle_gamma   110.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2IrPd
_chemical_formula_sum   'As2 Ir1 Pd1'
_cell_volume   64.91
_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
  As  As0  1  0.0  0.22  0.61  1.0
  As  As1  1  0.0  0.9  0.08  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.56  0.35  1.0

As As Ir Pd