data_BaTiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   135.72
_cell_angle_beta   135.72
_cell_angle_gamma   64.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiHg2
_chemical_formula_sum   'Ba1 Ti1 Hg2'
_cell_volume   115.65
_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  0.34  0.0  0.63  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.26  1.0
  Hg  Hg2  1  0.0  0.34  0.63  1.0

data_BaTiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.22
_cell_angle_alpha   112.14
_cell_angle_beta   112.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiHg2
_chemical_formula_sum   'Ba1 Ti1 Hg2'
_cell_volume   115.65
_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  0.37  0.0  0.71  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.71  0.34  0.71  1.0
  Hg  Hg3  1  0.74  0.0  0.74  1.0

Ba Ti Hg Hg