data_AlHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.3
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHg2Br
_chemical_formula_sum   'Al1 Hg2 Br1'
_cell_volume   113.8
_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  0.54  0.0  0.68  1.0
  Hg  Hg2  1  0.98  0.0  0.1  1.0
  Hg  Hg3  1  0.95  0.15  0.51  1.0
  Br  Br1  1  0.87  0.15  0.36  1.0

data_AlHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.3
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHg2Br
_chemical_formula_sum   'Al1 Hg2 Br1'
_cell_volume   113.8
_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  0.54  0.0  0.68  1.0
  Hg  Hg1  1  0.95  0.15  0.51  1.0
  Hg  Hg2  1  0.98  0.0  0.1  1.0
  Br  Br3  1  0.87  0.15  0.36  1.0

Al Hg Hg Br