data_BaAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   3.31
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   119.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Hg
_chemical_formula_sum   'Ba1 Al2 Hg1'
_cell_volume   110.32
_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
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.05  0.25  0.56  1.0
  Al  Al1  1  0.05  0.75  0.56  1.0
  Hg  Hg3  1  0.21  0.0  0.0  1.0

data_BaAl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   6.16
_cell_length_c   6.38
_cell_angle_alpha   115.75
_cell_angle_beta   99.76
_cell_angle_gamma   100.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Hg
_chemical_formula_sum   'Ba1 Al2 Hg1'
_cell_volume   110.32
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.31  0.75  0.8  1.0
  Al  Al2  1  0.81  0.25  0.3  1.0
  Hg  Hg3  1  -0.0  0.0  0.21  1.0

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