data_Hg2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiBr
_chemical_formula_sum   'Hg2 Bi1 Br1'
_cell_volume   118.38
_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  0.01  0.0  0.23  1.0
  Hg  Hg3  1  0.01  0.0  0.05  1.0
  Bi  Bi0  1  0.0  0.0  0.64  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Hg2BiBr
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   6.35
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Hg2BiBr
_chemical_formula_sum   'Hg4 Bi2 Br2'
_cell_volume   236.77
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.0  0.0  0.77  1.0
  Hg  Hg1  2  0.0  0.0  0.95  1.0
  Bi  Bi2  2  0.0  0.0  0.36  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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