data_Ti2TlCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlCd
_chemical_formula_sum   'Ti2 Tl1 Cd1'
_cell_volume   77.37
_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
  Ti  Ti1  1  0.51  0.12  0.52  1.0
  Ti  Ti2  1  0.51  0.88  0.52  1.0
  Tl  Tl3  1  0.01  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_Ti2TlCd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.2
_cell_length_b   3.03
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2TlCd
_chemical_formula_sum   'Ti2 Tl1 Cd1'
_cell_volume   77.37
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti0  1  0.51  0.5  0.12  1.0
  Ti  Ti1  1  0.51  0.5  0.88  1.0
  Tl  Tl2  1  0.01  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

Ti Ti Tl Cd