data_TlFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl1 Fe2 Bi1'
_cell_volume   76.81
_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  0.0  1.0
  Fe  Fe1  1  0.69  0.29  0.67  1.0
  Fe  Fe2  1  0.69  0.71  0.67  1.0
  Bi  Bi0  1  0.37  0.0  0.0  1.0

data_TlFe2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.34
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl1 Fe2 Bi1'
_cell_volume   76.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.67  0.29  0.69  1.0
  Bi  Bi2  1  -0.0  0.0  0.37  1.0

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