data_MgIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.86
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrOs2
_chemical_formula_sum   'Mg1 Ir1 Os2'
_cell_volume   59.43
_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
  Mg  Mg1  1  0.0  0.0  0.09  1.0
  Ir  Ir0  1  0.39  0.93  0.81  1.0
  Os  Os2  1  0.39  0.93  0.11  1.0
  Os  Os3  1  0.0  0.0  0.29  1.0

data_MgIrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.86
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrOs2
_chemical_formula_sum   'Mg1 Ir1 Os2'
_cell_volume   59.43
_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
  Mg  Mg0  1  0.0  0.0  0.09  1.0
  Os  Os1  1  0.0  0.0  0.29  1.0
  Os  Os2  1  0.39  0.93  0.11  1.0
  Ir  Ir3  1  0.39  0.93  0.81  1.0

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