data_ReHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgOs2
_chemical_formula_sum   'Re1 Hg1 Os2'
_cell_volume   63.05
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.82  0.0  0.0  1.0
  Os  Os1  1  0.41  0.03  0.42  1.0
  Os  Os2  1  0.41  0.97  0.42  1.0

data_ReHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   108.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgOs2
_chemical_formula_sum   'Re1 Hg1 Os2'
_cell_volume   63.05
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.82  0.0  1.0
  Os  Os2  1  0.42  0.41  0.03  1.0
  Os  Os3  1  0.42  0.41  0.97  1.0

Re Hg Os Os
Re Hg Os Os 0 1 - o o 2 3 o - o 