data_ZnHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.33
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2B
_chemical_formula_sum   'Zn1 Hg2 B1'
_cell_volume   79.41
_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  0.43  0.67  0.03  1.0
  Hg  Hg1  1  0.43  0.67  0.13  1.0
  Hg  Hg2  1  0.0  0.0  0.86  1.0
  B  B0  1  0.0  0.0  0.51  1.0

data_ZnHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.33
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2B
_chemical_formula_sum   'Zn1 Hg2 B1'
_cell_volume   79.41
_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  0.43  0.67  0.03  1.0
  Hg  Hg1  1  0.0  0.0  0.86  1.0
  Hg  Hg2  1  0.43  0.67  0.13  1.0
  B  B3  1  0.0  0.0  0.51  1.0

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