data_TaTl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.62
_cell_angle_alpha   101.4
_cell_angle_beta   101.4
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Cd
_chemical_formula_sum   'Ta1 Tl2 Cd1'
_cell_volume   91.34
_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
  Ta  Ta1  1  0.66  0.0  0.75  1.0
  Tl  Tl2  1  0.71  0.0  0.05  1.0
  Tl  Tl3  1  0.61  0.0  0.45  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_TaTl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.47
_cell_length_c   5.62
_cell_angle_alpha   101.4
_cell_angle_beta   90.0
_cell_angle_gamma   106.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Cd
_chemical_formula_sum   'Ta1 Tl2 Cd1'
_cell_volume   91.34
_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
  Ta  Ta0  1  0.0  0.34  0.25  1.0
  Tl  Tl1  1  0.0  0.29  0.95  1.0
  Tl  Tl2  1  0.0  0.39  0.55  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

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