data_Al2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.7
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgSe
_chemical_formula_sum   'Al2 Hg1 Se1'
_cell_volume   87.12
_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  0.02  0.85  0.97  1.0
  Al  Al1  1  0.65  0.85  0.26  1.0
  Hg  Hg2  1  0.4  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Al2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.7
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgSe
_chemical_formula_sum   'Al2 Hg1 Se1'
_cell_volume   87.12
_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  0.02  0.85  0.97  1.0
  Al  Al1  1  0.65  0.85  0.26  1.0
  Hg  Hg2  1  0.4  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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