data_CuHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgBi2
_chemical_formula_sum   'Cu1 Hg1 Bi2'
_cell_volume   109.21
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.59  1.0
  Bi  Bi0  1  0.24  0.0  0.46  1.0
  Bi  Bi1  1  0.24  0.0  0.71  1.0

data_CuHgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgBi2
_chemical_formula_sum   'Cu1 Hg1 Bi2'
_cell_volume   109.21
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.59  1.0
  Bi  Bi2  1  0.24  0.0  0.46  1.0
  Bi  Bi3  1  0.24  0.0  0.71  1.0

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