data_Tl4CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4CdFe
_chemical_formula_sum   'Tl4 Cd1 Fe1'
_cell_volume   170.25
_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  0.5  0.5  0.3  1.0
  Tl  Tl3  1  0.5  0.3  0.5  1.0
  Tl  Tl4  1  0.3  0.5  0.5  1.0
  Tl  Tl5  1  0.3  0.3  0.3  1.0
  Cd  Cd0  1  0.6  0.6  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_Tl4CdFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4CdFe
_chemical_formula_sum   'Tl12 Cd3 Fe3'
_cell_volume   510.76
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.14  0.07  0.57  1.0
  Tl  Tl1  3  0.0  0.0  0.7  1.0
  Cd  Cd2  3  0.0  0.0  0.4  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Tl Tl Tl Tl Cd Fe
Tl Tl Tl Tl Cd Fe 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + + o 4 5 + o + 4 5 o + + 