data_Al2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   25.26
_cell_angle_beta   25.26
_cell_angle_gamma   25.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgB
_chemical_formula_sum   'Al2 Hg1 B1'
_cell_volume   65.5
_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  0.07  1.0
  Al  Al1  1  0.0  0.0  0.57  1.0
  Hg  Hg3  1  0.0  0.0  0.08  1.0
  B  B2  1  0.0  0.0  0.59  1.0

data_Al2HgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   3.25
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2HgB
_chemical_formula_sum   'Al4 Hg2 B2'
_cell_volume   131.0
_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  0.43  1.0
  Al  Al1  2  0.0  0.0  0.93  1.0
  Hg  Hg2  2  0.0  0.0  0.92  1.0
  B  B3  2  0.0  0.0  0.41  1.0

Al Al Hg B
Al Al Hg B 0 2 o o o 1 3 o o o 