data_TlCdCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   146.91
_cell_angle_beta   131.35
_cell_angle_gamma   60.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdCo2
_chemical_formula_sum   'Tl1 Cd1 Co2'
_cell_volume   67.51
_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
  Tl  Tl3  1  0.57  0.0  0.59  1.0
  Cd  Cd0  1  0.0  0.0  0.29  1.0
  Co  Co1  1  0.57  0.0  0.31  1.0
  Co  Co2  1  0.0  0.0  0.09  1.0

data_TlCdCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.53
_cell_length_c   5.5
_cell_angle_alpha   114.33
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdCo2
_chemical_formula_sum   'Tl1 Cd1 Co2'
_cell_volume   67.51
_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
  Tl  Tl0  1  0.97  0.41  0.97  1.0
  Cd  Cd1  1  0.71  0.71  0.71  1.0
  Co  Co2  1  0.25  0.69  0.25  1.0
  Co  Co3  1  0.91  0.91  0.91  1.0

Tl Cd Co Co
Tl Cd Co Co 0 2 o o o 1 3 o o o 