data_Al2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   151.54
_cell_angle_beta   138.14
_cell_angle_gamma   51.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgTe
_chemical_formula_sum   'Al2 Hg1 Te1'
_cell_volume   93.98
_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  0.64  0.0  0.91  1.0
  Al  Al1  1  0.0  0.0  0.62  1.0
  Hg  Hg2  1  0.0  0.38  0.98  1.0
  Te  Te3  1  0.0  0.0  0.55  1.0

data_Al2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.77
_cell_length_c   6.67
_cell_angle_alpha   110.93
_cell_angle_beta   104.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgTe
_chemical_formula_sum   'Al2 Hg1 Te1'
_cell_volume   93.98
_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  0.38  0.38  0.38  1.0
  Al  Al1  1  0.73  0.09  0.73  1.0
  Hg  Hg2  1  0.02  0.41  0.41  1.0
  Te  Te3  1  0.45  0.45  0.45  1.0

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