data_Ba2LiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   7.76
_cell_angle_alpha   102.67
_cell_angle_beta   102.67
_cell_angle_gamma   46.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiHg
_chemical_formula_sum   'Ba2 Li1 Hg1'
_cell_volume   178.02
_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  0.17  0.0  0.51  1.0
  Ba  Ba1  1  0.46  0.0  0.03  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.31  0.0  0.77  1.0

data_Ba2LiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   5.7
_cell_length_c   7.76
_cell_angle_alpha   102.67
_cell_angle_beta   90.0
_cell_angle_gamma   113.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiHg
_chemical_formula_sum   'Ba2 Li1 Hg1'
_cell_volume   178.02
_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  0.54  0.97  1.0
  Ba  Ba1  1  0.0  0.83  0.49  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.69  0.23  1.0

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