data_Tl2CdP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   128.23
_cell_angle_beta   128.23
_cell_angle_gamma   76.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdP
_chemical_formula_sum   'Tl2 Cd1 P1'
_cell_volume   102.14
_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  Tl2  1  0.42  0.0  0.18  1.0
  Tl  Tl3  1  0.0  0.0  0.36  1.0
  Cd  Cd0  1  0.0  0.42  0.18  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Tl2CdP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.54
_cell_angle_alpha   115.88
_cell_angle_beta   115.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdP
_chemical_formula_sum   'Tl2 Cd1 P1'
_cell_volume   102.14
_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  0.18  0.76  0.76  1.0
  Tl  Tl1  1  0.36  0.36  0.36  1.0
  Cd  Cd2  1  0.76  0.18  0.76  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Tl Tl Cd P
Tl Tl Cd P 0 3 o o o 1 3 o o o 2 3 o o o 