data_HgBi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.7
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   101.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Cl
_chemical_formula_sum   'Hg1 Bi2 Cl1'
_cell_volume   127.81
_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  Hg3  1  0.67  0.0  1.0  1.0
  Bi  Bi0  1  0.37  0.35  0.18  1.0
  Bi  Bi1  1  0.97  0.35  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_HgBi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.7
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   101.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Cl
_chemical_formula_sum   'Hg1 Bi2 Cl1'
_cell_volume   127.81
_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  0.67  0.0  1.0  1.0
  Bi  Bi1  1  0.37  0.35  0.18  1.0
  Bi  Bi2  1  0.97  0.35  0.81  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hg Bi Bi Cl
Hg Bi Bi Cl 0 3 + o + 0 1 o o + 1 3 o o o 1 2 - o - 2 3 + o + 