data_CuHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2Sb
_chemical_formula_sum   'Cu1 Hg2 Sb1'
_cell_volume   93.12
_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  0.87  0.86  0.18  1.0
  Hg  Hg2  1  0.87  0.14  0.18  1.0
  Sb  Sb3  1  0.87  0.0  0.0  1.0

data_CuHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   104.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2Sb
_chemical_formula_sum   'Cu1 Hg2 Sb1'
_cell_volume   93.12
_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  0.18  0.87  0.14  1.0
  Hg  Hg2  1  0.18  0.87  0.86  1.0
  Sb  Sb3  1  0.0  0.87  0.0  1.0

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