data_HgBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   5.22
_cell_angle_alpha   109.6
_cell_angle_beta   109.6
_cell_angle_gamma   30.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Br
_chemical_formula_sum   'Hg1 Bi2 Br1'
_cell_volume   126.79
_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  0.21  0.0  0.67  1.0
  Bi  Bi0  1  0.36  0.0  0.16  1.0
  Bi  Bi1  1  0.64  0.0  0.07  1.0
  Br  Br2  1  0.86  0.0  0.45  1.0

data_HgBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.22
_cell_length_c   7.18
_cell_angle_alpha   109.6
_cell_angle_beta   105.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Br
_chemical_formula_sum   'Hg1 Bi2 Br1'
_cell_volume   126.79
_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  0.67  0.21  1.0
  Bi  Bi1  1  0.0  0.07  0.64  1.0
  Bi  Bi2  1  0.0  0.16  0.36  1.0
  Br  Br3  1  0.0  0.45  0.86  1.0

Hg Bi Bi Br