data_CuHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   21.34
_cell_angle_beta   21.34
_cell_angle_gamma   21.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgBi2
_chemical_formula_sum   'Cu1 Hg1 Bi2'
_cell_volume   102.22
_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
  Cu  Cu2  1  0.0  0.0  0.97  1.0
  Hg  Hg3  1  0.0  0.0  0.53  1.0
  Bi  Bi0  1  0.0  0.0  0.11  1.0
  Bi  Bi1  1  0.0  0.0  0.52  1.0

data_CuHgBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   3.55
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuHgBi2
_chemical_formula_sum   'Cu2 Hg2 Bi4'
_cell_volume   204.43
_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
  Cu  Cu0  2  0.0  0.0  0.03  1.0
  Hg  Hg1  2  0.0  0.0  0.47  1.0
  Bi  Bi2  2  0.0  0.0  0.48  1.0
  Bi  Bi3  2  0.0  0.0  0.89  1.0

Cu Hg Bi Bi
Cu Hg Bi Bi 0 2 o o + 1 3 o o o 