data_Hg2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   6.31
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   93.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiSe
_chemical_formula_sum   'Hg2 Bi1 Se1'
_cell_volume   114.48
_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
  Hg  Hg1  1  0.56  0.15  0.45  1.0
  Hg  Hg2  1  0.2  0.15  0.4  1.0
  Bi  Bi0  1  0.83  0.0  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hg2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.86
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiSe
_chemical_formula_sum   'Hg2 Bi1 Se1'
_cell_volume   114.48
_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
  Hg  Hg0  1  0.44  0.55  0.85  1.0
  Hg  Hg1  1  0.8  0.6  0.85  1.0
  Bi  Bi2  1  0.17  0.08  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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