data_HgAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.44
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAsBr2
_chemical_formula_sum   'Hg1 As1 Br2'
_cell_volume   108.48
_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  Hg3  1  0.83  0.0  0.34  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.22  0.34  1.0
  Br  Br2  1  0.83  0.22  0.0  1.0

data_HgAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.44
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAsBr2
_chemical_formula_sum   'Hg1 As1 Br2'
_cell_volume   108.48
_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  0.83  0.0  0.34  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.22  0.34  1.0
  Br  Br3  1  0.83  0.22  0.0  1.0

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