data_HgBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.0
_cell_angle_alpha   117.17
_cell_angle_beta   117.17
_cell_angle_gamma   32.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Br
_chemical_formula_sum   'Hg1 Bi2 Br1'
_cell_volume   116.21
_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  0.72  0.0  0.64  1.0
  Bi  Bi0  1  0.82  0.0  0.87  1.0
  Bi  Bi1  1  0.63  0.0  0.41  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_HgBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.0
_cell_length_c   6.4
_cell_angle_alpha   117.17
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Br
_chemical_formula_sum   'Hg1 Bi2 Br1'
_cell_volume   116.21
_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  0.64  0.72  1.0
  Bi  Bi1  1  0.0  0.41  0.63  1.0
  Bi  Bi2  1  0.0  0.87  0.82  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Hg Bi Bi Br