data_Ba3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Hg
_chemical_formula_sum   'Ba3 Hg1'
_cell_volume   201.62
_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  0.14  0.44  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.14  0.14  0.51  1.0
  Hg  Hg3  1  0.0  0.0  0.48  1.0

data_Ba3Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Hg
_chemical_formula_sum   'Ba6 Hg2'
_cell_volume   403.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ba  Ba1  2  0.14  0.0  0.44  1.0
  Ba  Ba2  2  0.14  0.0  0.51  1.0
  Hg  Hg3  2  0.0  0.0  0.48  1.0

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