data_Hg2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.46
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   93.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrOs
_chemical_formula_sum   'Hg2 Ir1 Os1'
_cell_volume   76.31
_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
  Hg  Hg0  1  0.69  0.73  0.65  1.0
  Hg  Hg1  1  0.04  0.0  0.23  1.0
  Ir  Ir2  1  0.48  0.73  0.31  1.0
  Os  Os3  1  0.08  0.0  0.59  1.0

data_Hg2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.46
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   93.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrOs
_chemical_formula_sum   'Hg2 Ir1 Os1'
_cell_volume   76.31
_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
  Hg  Hg0  1  0.04  0.0  0.23  1.0
  Hg  Hg1  1  0.69  0.73  0.65  1.0
  Os  Os2  1  0.08  0.0  0.59  1.0
  Ir  Ir3  1  0.48  0.73  0.31  1.0

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