data_TlFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.82
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Ir
_chemical_formula_sum   'Tl1 Fe2 Ir1'
_cell_volume   63.11
_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  0.89  1.0
  Fe  Fe0  1  0.43  0.91  0.58  1.0
  Fe  Fe1  1  0.43  0.91  0.2  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_TlFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.82
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Ir
_chemical_formula_sum   'Tl1 Fe2 Ir1'
_cell_volume   63.11
_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  0.0  0.0  0.89  1.0
  Fe  Fe1  1  0.43  0.91  0.2  1.0
  Fe  Fe2  1  0.43  0.91  0.58  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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