data_Al2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgTe
_chemical_formula_sum   'Al2 Hg1 Te1'
_cell_volume   98.02
_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  0.99  0.0  0.03  1.0
  Al  Al1  1  0.99  0.0  0.94  1.0
  Hg  Hg2  1  0.0  0.0  0.98  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Al2HgTe
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.99
_cell_length_b   6.17
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Al2HgTe
_chemical_formula_sum   'Al4 Hg2 Te2'
_cell_volume   196.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.06  1.0
  Al  Al1  2  0.0  0.0  0.97  1.0
  Hg  Hg2  2  0.0  0.0  0.02  1.0
  Te  Te3  2  0.0  0.0  0.0  1.0

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