data_HgBi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   5.21
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Sb
_chemical_formula_sum   'Hg1 Bi2 Sb1'
_cell_volume   122.6
_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  0.6  0.0  0.59  1.0
  Bi  Bi0  1  0.15  0.61  0.89  1.0
  Bi  Bi1  1  0.05  0.61  0.28  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_HgBi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.21
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Sb
_chemical_formula_sum   'Hg1 Bi2 Sb1'
_cell_volume   122.6
_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  0.6  0.0  0.59  1.0
  Bi  Bi1  1  0.05  0.61  0.28  1.0
  Bi  Bi2  1  0.15  0.61  0.89  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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