data_Cu2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.82
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgSe
_chemical_formula_sum   'Cu2 Hg1 Se1'
_cell_volume   70.95
_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  0.91  0.71  1.0
  Cu  Cu1  1  0.0  0.91  0.33  1.0
  Hg  Hg2  1  0.54  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Cu2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.82
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgSe
_chemical_formula_sum   'Cu2 Hg1 Se1'
_cell_volume   70.95
_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  0.91  0.33  1.0
  Cu  Cu1  1  -0.0  0.91  0.71  1.0
  Hg  Hg2  1  0.54  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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