data_TlFe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   136.1
_cell_angle_beta   136.1
_cell_angle_gamma   63.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Pb
_chemical_formula_sum   'Tl1 Fe2 Pb1'
_cell_volume   77.1
_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  0.0  0.0  0.63  1.0
  Fe  Fe0  1  0.0  0.04  0.32  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.04  0.0  0.32  1.0

data_TlFe2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.46
_cell_angle_alpha   111.95
_cell_angle_beta   111.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Pb
_chemical_formula_sum   'Tl1 Fe2 Pb1'
_cell_volume   77.1
_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  0.63  0.63  0.63  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.28  0.32  0.28  1.0
  Pb  Pb3  1  0.32  0.28  0.28  1.0

Tl Fe Fe Pb
Tl Fe Fe Pb 0 1 o o o 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 