data_AsIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   6.65
_cell_angle_alpha   100.91
_cell_angle_beta   100.91
_cell_angle_gamma   44.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIr2Pb
_chemical_formula_sum   'As1 Ir2 Pb1'
_cell_volume   75.93
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.33  0.0  0.21  1.0
  Ir  Ir2  1  0.84  0.0  0.29  1.0
  Pb  Pb3  1  0.09  0.0  0.25  1.0

data_AsIr2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.07
_cell_length_c   6.65
_cell_angle_alpha   100.91
_cell_angle_beta   90.0
_cell_angle_gamma   112.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsIr2Pb
_chemical_formula_sum   'As1 Ir2 Pb1'
_cell_volume   75.93
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.16  0.71  1.0
  Ir  Ir2  1  0.0  0.67  0.79  1.0
  Pb  Pb3  1  0.0  0.91  0.75  1.0

As Ir Ir Pb
As Ir Ir Pb 0 3 o o o 0 1 o o o 1 3 o o o 2 3 + o o 