data_TlFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   137.13
_cell_angle_beta   137.13
_cell_angle_gamma   62.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl1 Fe2 Bi1'
_cell_volume   79.48
_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  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.04  0.0  0.39  1.0
  Bi  Bi0  1  0.0  0.04  0.39  1.0

data_TlFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.58
_cell_angle_alpha   111.43
_cell_angle_beta   111.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl1 Fe2 Bi1'
_cell_volume   79.48
_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  0.78  0.78  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.39  0.35  0.35  1.0
  Bi  Bi3  1  0.35  0.39  0.35  1.0

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