data_AlHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlHg2Se
_chemical_formula_sum   'Al1 Hg2 Se1'
_cell_volume   101.77
_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  0.12  1.0
  Hg  Hg1  1  0.7  0.7  0.47  1.0
  Hg  Hg2  1  0.0  0.0  0.21  1.0
  Se  Se3  1  0.7  0.7  0.13  1.0

data_AlHg2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlHg2Se
_chemical_formula_sum   'Al2 Hg4 Se2'
_cell_volume   203.53
_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+1/2, y+1/2, z'
  4  '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  0.12  1.0
  Hg  Hg1  2  0.0  0.0  0.21  1.0
  Hg  Hg2  2  0.2  0.5  0.47  1.0
  Se  Se3  2  0.2  0.5  0.13  1.0

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