data_Hg2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   5.39
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SeBr
_chemical_formula_sum   'Hg2 Se1 Br1'
_cell_volume   125.79
_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  0.49  0.0  0.5  1.0
  Hg  Hg2  1  0.0  0.7  0.01  1.0
  Se  Se3  1  0.0  0.0  0.78  1.0
  Br  Br0  1  0.49  0.7  0.08  1.0

data_Hg2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.97
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SeBr
_chemical_formula_sum   'Hg2 Se1 Br1'
_cell_volume   125.79
_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  0.01  0.0  0.7  1.0
  Hg  Hg1  1  0.5  0.49  0.0  1.0
  Se  Se2  1  0.78  0.0  0.0  1.0
  Br  Br3  1  0.08  0.49  0.7  1.0

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