data_ReHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.95
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   95.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2Sb
_chemical_formula_sum   'Re1 Hg2 Sb1'
_cell_volume   84.91
_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  Re2  1  0.82  0.98  0.39  1.0
  Hg  Hg0  1  0.08  0.98  0.1  1.0
  Hg  Hg1  1  0.87  0.0  0.52  1.0
  Sb  Sb3  1  0.11  0.0  0.39  1.0

data_ReHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.95
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   95.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2Sb
_chemical_formula_sum   'Re1 Hg2 Sb1'
_cell_volume   84.91
_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  0.82  0.98  0.39  1.0
  Hg  Hg1  1  0.08  0.98  0.1  1.0
  Hg  Hg2  1  0.87  0.0  0.52  1.0
  Sb  Sb3  1  0.11  0.0  0.39  1.0

Re Hg Hg Sb
Re Hg Hg Sb 0 2 o + o 0 1 + o o 0 3 + + o 1 3 o + o 2 3 + o o 