data_AgHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgHgBr2
_chemical_formula_sum   'Ag1 Hg1 Br2'
_cell_volume   112.03
_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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.1  1.0
  Br  Br1  1  0.05  0.0  0.8  1.0
  Br  Br2  1  0.05  0.0  0.4  1.0

data_AgHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgHgBr2
_chemical_formula_sum   'Ag1 Hg1 Br2'
_cell_volume   112.03
_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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.1  1.0
  Br  Br2  1  0.05  0.0  0.4  1.0
  Br  Br3  1  0.05  0.0  0.8  1.0

Ag Hg Br Br
Ag Hg Br Br 0 1 o o o 0 2 o o - 1 3 o o o 