data_Re2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.09
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   99.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgBr
_chemical_formula_sum   'Re2 Hg1 Br1'
_cell_volume   76.67
_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  0.81  0.0  0.64  1.0
  Re  Re3  1  0.4  0.54  0.26  1.0
  Hg  Hg1  1  0.8  0.54  0.72  1.0
  Br  Br0  1  0.5  0.0  0.17  1.0

data_Re2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.14
_cell_length_c   8.02
_cell_angle_alpha   99.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgBr
_chemical_formula_sum   'Re2 Hg1 Br1'
_cell_volume   76.67
_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  0.19  0.36  1.0
  Re  Re1  1  0.46  0.6  0.74  1.0
  Hg  Hg2  1  0.46  0.2  0.28  1.0
  Br  Br3  1  0.0  0.5  0.83  1.0

Re Re Hg Br
Re Re Hg Br 0 2 o - o 0 2 o o o 1 3 o o o 1 3 o + o 