data_Hg2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   3.21
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   111.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BBr
_chemical_formula_sum   'Hg2 B1 Br1'
_cell_volume   98.49
_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  Hg2  1  0.96  0.0  0.13  1.0
  Hg  Hg3  1  0.94  0.6  0.47  1.0
  B  B0  1  0.11  0.0  0.3  1.0
  Br  Br1  1  0.6  0.6  0.18  1.0

data_Hg2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.07
_cell_length_c   6.5
_cell_angle_alpha   111.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BBr
_chemical_formula_sum   'Hg2 B1 Br1'
_cell_volume   98.49
_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  0.0  0.04  0.87  1.0
  Hg  Hg1  1  0.4  0.06  0.53  1.0
  B  B2  1  0.0  0.89  0.7  1.0
  Br  Br3  1  0.4  0.4  0.82  1.0

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