data_AlHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   150.22
_cell_angle_beta   137.22
_cell_angle_gamma   53.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHg2Br
_chemical_formula_sum   'Al1 Hg2 Br1'
_cell_volume   108.86
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.77  0.0  0.45  1.0
  Hg  Hg3  1  0.0  0.51  0.7  1.0
  Br  Br1  1  0.0  0.0  0.15  1.0

data_AlHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.01
_cell_length_c   6.87
_cell_angle_alpha   111.39
_cell_angle_beta   104.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHg2Br
_chemical_formula_sum   'Al1 Hg2 Br1'
_cell_volume   108.86
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.3  0.81  0.81  1.0
  Hg  Hg2  1  0.31  0.55  0.31  1.0
  Br  Br3  1  0.85  0.85  0.85  1.0

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