data_Ba2LaHg
_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   146.56
_cell_angle_beta   133.12
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaHg
_chemical_formula_sum   'Ba2 La1 Hg1'
_cell_volume   163.06
_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  0.14  0.0  0.76  1.0
  Ba  Ba1  1  0.0  0.95  0.7  1.0
  La  La3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.47  1.0

data_Ba2LaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   5.9
_cell_length_c   7.42
_cell_angle_alpha   113.44
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaHg
_chemical_formula_sum   'Ba2 La1 Hg1'
_cell_volume   163.06
_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  0.3  0.25  0.25  1.0
  Ba  Ba1  1  0.37  0.24  0.37  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.53  0.53  0.53  1.0

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