data_HgAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.38
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAs2Br
_chemical_formula_sum   'Hg1 As2 Br1'
_cell_volume   105.39
_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  0.4  0.0  0.97  1.0
  As  As0  1  0.16  0.19  0.93  1.0
  As  As1  1  0.63  0.19  0.01  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_HgAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.38
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAs2Br
_chemical_formula_sum   'Hg1 As2 Br1'
_cell_volume   105.39
_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  0.4  0.0  0.97  1.0
  As  As1  1  0.16  0.19  0.93  1.0
  As  As2  1  0.63  0.19  0.01  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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