data_MgIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrOs2
_chemical_formula_sum   'Mg1 Ir1 Os2'
_cell_volume   60.64
_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  0.3  1.0
  Ir  Ir0  1  0.42  0.0  0.54  1.0
  Os  Os2  1  0.42  0.0  0.07  1.0
  Os  Os3  1  0.0  0.0  0.86  1.0

data_MgIrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrOs2
_chemical_formula_sum   'Mg1 Ir1 Os2'
_cell_volume   60.64
_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  0.3  1.0
  Os  Os1  1  0.0  0.0  0.86  1.0
  Os  Os2  1  0.42  0.0  0.07  1.0
  Ir  Ir3  1  0.42  0.0  0.54  1.0

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