data_ZnHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.17
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgB2
_chemical_formula_sum   'Zn1 Hg1 B2'
_cell_volume   60.37
_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
  Zn  Zn3  1  0.0  0.0  0.63  1.0
  Hg  Hg2  1  0.18  0.58  0.7  1.0
  B  B0  1  0.92  0.58  0.61  1.0
  B  B1  1  0.82  0.0  0.64  1.0

data_ZnHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.79
_cell_length_c   5.14
_cell_angle_alpha   101.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgB2
_chemical_formula_sum   'Zn1 Hg1 B2'
_cell_volume   60.37
_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
  Zn  Zn0  1  0.0  1.0  0.37  1.0
  Hg  Hg1  1  0.42  0.82  0.3  1.0
  B  B2  1  0.0  0.18  0.36  1.0
  B  B3  1  0.42  0.08  0.39  1.0

Zn Hg B B
Zn Hg B B 0 3 - o o 1 2 - o o 