data_Al2HgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   18.26
_cell_angle_beta   18.26
_cell_angle_gamma   18.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgW
_chemical_formula_sum   'Al2 Hg1 W1'
_cell_volume   69.85
_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  0.52  1.0
  Al  Al1  1  0.0  0.0  0.03  1.0
  Hg  Hg2  1  0.0  0.0  0.77  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Al2HgW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   100.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2HgW
_chemical_formula_sum   'Al4 Hg2 W2'
_cell_volume   139.7
_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  0.97  1.0
  Al  Al1  2  -0.0  0.0  0.48  1.0
  Hg  Hg2  2  -0.0  0.0  0.23  1.0
  W  W3  2  0.0  0.0  0.0  1.0

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