data_As2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.91
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2IrOs
_chemical_formula_sum   'As2 Ir1 Os1'
_cell_volume   62.24
_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  0.52  0.96  0.94  1.0
  As  As1  1  0.0  0.0  0.62  1.0
  Ir  Ir2  1  0.52  0.96  0.38  1.0
  Os  Os3  1  0.0  0.0  0.16  1.0

data_As2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.91
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2IrOs
_chemical_formula_sum   'As2 Ir1 Os1'
_cell_volume   62.24
_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  0.62  1.0
  As  As1  1  0.52  0.96  0.94  1.0
  Os  Os2  1  0.0  0.0  0.16  1.0
  Ir  Ir3  1  0.52  0.96  0.38  1.0

As As Ir Os
As As Ir Os 0 1 o + o 0 1 + + o 0 3 o + + 0 3 + + + 0 2 o o + 1 2 - - o 1 2 o - o 1 3 o o o 2 3 o + o 2 3 + + o 