data_Cu2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.55
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   93.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgBr
_chemical_formula_sum   'Cu2 Hg1 Br1'
_cell_volume   79.29
_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  Cu1  1  0.36  0.77  0.94  1.0
  Cu  Cu2  1  0.77  0.77  0.34  1.0
  Hg  Hg3  1  0.56  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cu2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.56
_cell_length_c   6.29
_cell_angle_alpha   93.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgBr
_chemical_formula_sum   'Cu2 Hg1 Br1'
_cell_volume   79.29
_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  0.23  0.23  0.66  1.0
  Cu  Cu1  1  0.23  0.64  0.06  1.0
  Hg  Hg2  1  0.0  0.44  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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