data_IrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   7.75
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs3
_chemical_formula_sum   'Ir4 Os12'
_cell_volume   232.36
_cell_formula_units_Z   4
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
  Ir  Ir0  1  0.08  0.82  0.85  1.0
  Ir  Ir1  1  0.71  0.94  0.17  1.0
  Ir  Ir2  1  0.88  0.82  0.19  1.0
  Ir  Ir3  1  0.5  0.94  0.51  1.0
  Os  Os4  1  0.06  0.94  0.17  1.0
  Os  Os5  1  0.4  0.72  0.37  1.0
  Os  Os6  1  0.4  0.91  0.37  1.0
  Os  Os7  1  0.4  0.85  0.05  1.0
  Os  Os8  1  0.4  0.03  0.05  1.0
  Os  Os9  1  0.74  0.82  0.49  1.0
  Os  Os10  1  0.85  0.94  0.88  1.0
  Os  Os11  1  0.19  0.72  0.31  1.0
  Os  Os12  1  0.19  0.91  0.31  1.0
  Os  Os13  1  0.19  0.85  0.99  1.0
  Os  Os14  1  0.19  0.03  0.99  1.0
  Os  Os15  1  0.53  0.82  0.19  1.0

data_IrOs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.36
_cell_length_b   5.59
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   IrOs3
_chemical_formula_sum   'Ir4 Os12'
_cell_volume   232.36
_cell_formula_units_Z   4
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
  Ir  Ir0  2  0.01  0.58  0.44  1.0
  Os  Os1  2  0.01  0.24  0.44  1.0
  Os  Os2  2  0.13  0.9  0.35  1.0
  Os  Os3  2  0.13  0.9  0.53  1.0
  Os  Os4  2  0.19  0.1  0.35  1.0
  Os  Os5  2  0.19  0.1  0.53  1.0
  Os  Os6  2  0.31  0.44  0.44  1.0
  Ir  Ir7  2  0.33  0.21  0.56  1.0

Ir Ir Ir Ir Os Os Os Os Os Os Os Os Os Os Os Os