data_Ba2CdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.32
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdHg
_chemical_formula_sum   'Ba2 Cd1 Hg1'
_cell_volume   151.34
_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  0.89  0.16  0.26  1.0
  Ba  Ba1  1  0.05  0.16  0.13  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.88  0.0  0.19  1.0

data_Ba2CdHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.32
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdHg
_chemical_formula_sum   'Ba2 Cd1 Hg1'
_cell_volume   151.34
_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  0.05  0.16  0.13  1.0
  Ba  Ba1  1  0.89  0.16  0.26  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.88  0.0  0.19  1.0

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