data_HgBiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   7.74
_cell_length_c   3.67
_cell_angle_alpha   83.03
_cell_angle_beta   70.44
_cell_angle_gamma   26.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiBr
_chemical_formula_sum   'Hg1 Bi1 Br1'
_cell_volume   88.34
_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  Hg2  1  0.86  0.17  0.96  1.0
  Bi  Bi0  1  0.86  0.17  0.05  1.0
  Br  Br1  1  0.86  0.17  0.03  1.0

data_HgBiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.71
_cell_length_b   15.03
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   120.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgBiBr
_chemical_formula_sum   'Hg2 Bi2 Br2'
_cell_volume   176.69
_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
  Hg  Hg0  2  0.36  0.5  0.81  1.0
  Bi  Bi1  2  0.36  0.5  0.9  1.0
  Br  Br2  2  0.36  0.5  0.88  1.0

Hg Bi Br