data_BaTl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cd
_chemical_formula_sum   'Ba1 Tl2 Cd1'
_cell_volume   128.7
_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  0.31  1.0
  Tl  Tl2  1  0.64  0.0  0.8  1.0
  Tl  Tl3  1  0.64  0.0  0.82  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaTl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cd
_chemical_formula_sum   'Ba1 Tl2 Cd1'
_cell_volume   128.7
_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  0.31  1.0
  Tl  Tl1  1  0.64  0.0  0.8  1.0
  Tl  Tl2  1  0.64  0.0  0.82  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

Ba Tl Tl Cd
Ba Tl Tl Cd 0 3 o o o 1 2 o o o 1 3 + o + 2 3 + o + 