data_BaLi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.25
_cell_angle_alpha   106.27
_cell_angle_beta   106.27
_cell_angle_gamma   53.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Hg
_chemical_formula_sum   'Ba1 Li2 Hg1'
_cell_volume   117.61
_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
  Li  Li2  1  0.34  0.0  0.44  1.0
  Li  Li3  1  0.6  0.0  0.5  1.0
  Hg  Hg1  1  0.47  0.0  0.97  1.0

data_BaLi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.97
_cell_length_c   6.25
_cell_angle_alpha   106.27
_cell_angle_beta   90.0
_cell_angle_gamma   116.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Hg
_chemical_formula_sum   'Ba1 Li2 Hg1'
_cell_volume   117.61
_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
  Li  Li1  1  0.0  0.4  0.5  1.0
  Li  Li2  1  0.0  0.66  0.56  1.0
  Hg  Hg3  1  0.0  0.53  0.03  1.0

Ba Li Li Hg
Ba Li Li Hg 0 3 - o - 0 3 o o - 0 1 o o o 1 2 o o o 