data_Ba2YHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.92
_cell_length_b   11.92
_cell_length_c   11.92
_cell_angle_alpha   19.69
_cell_angle_beta   19.69
_cell_angle_gamma   19.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YHg
_chemical_formula_sum   'Ba2 Y1 Hg1'
_cell_volume   168.11
_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  0.56  1.0
  Ba  Ba1  1  0.0  0.0  0.49  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.53  1.0

data_Ba2YHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.06
_cell_length_b   4.08
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YHg
_chemical_formula_sum   'Ba4 Y2 Hg2'
_cell_volume   336.23
_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  0.44  1.0
  Ba  Ba1  2  0.0  0.0  0.51  1.0
  Y  Y2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  -0.0  0.0  0.47  1.0

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