data_TlFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   133.38
_cell_angle_beta   133.38
_cell_angle_gamma   68.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFePb2
_chemical_formula_sum   'Tl1 Fe1 Pb2'
_cell_volume   104.38
_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  0.32  0.43  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.32  0.0  0.43  1.0
  Pb  Pb2  1  0.0  0.0  0.86  1.0

data_TlFePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.86
_cell_angle_alpha   113.31
_cell_angle_beta   113.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFePb2
_chemical_formula_sum   'Tl1 Fe1 Pb2'
_cell_volume   104.38
_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  0.89  0.32  0.89  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.14  0.0  0.14  1.0
  Pb  Pb3  1  0.57  0.0  0.89  1.0

Tl Fe Pb Pb