data_HgIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.8
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Os
_chemical_formula_sum   'Hg1 Ir2 Os1'
_cell_volume   65.16
_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  0.38  0.9  0.67  1.0
  Ir  Ir1  1  0.0  0.0  0.19  1.0
  Ir  Ir2  1  0.38  0.9  0.61  1.0
  Os  Os3  1  0.0  0.0  0.83  1.0

data_HgIr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.8
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Os
_chemical_formula_sum   'Hg1 Ir2 Os1'
_cell_volume   65.16
_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  0.38  0.9  0.67  1.0
  Ir  Ir1  1  0.0  0.0  0.19  1.0
  Os  Os2  1  0.0  0.0  0.83  1.0
  Ir  Ir3  1  0.38  0.9  0.61  1.0

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