data_ZrHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgBr2
_chemical_formula_sum   'Zr1 Hg1 Br2'
_cell_volume   99.09
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.67  0.67  0.0  1.0
  Br  Br0  1  0.0  0.67  0.74  1.0
  Br  Br1  1  0.67  0.0  0.74  1.0

data_ZrHgBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHgBr2
_chemical_formula_sum   'Zr2 Hg2 Br4'
_cell_volume   198.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.17  0.5  0.0  1.0
  Br  Br2  4  0.33  0.33  0.74  1.0

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