data_TaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.18
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlIr2
_chemical_formula_sum   'Ta1 Tl1 Ir2'
_cell_volume   70.03
_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
  Ta  Ta2  1  0.0  0.0  0.59  1.0
  Tl  Tl3  1  0.48  0.09  0.39  1.0
  Ir  Ir0  1  0.0  0.0  0.61  1.0
  Ir  Ir1  1  0.48  0.09  0.57  1.0

data_TaTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.18
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlIr2
_chemical_formula_sum   'Ta1 Tl1 Ir2'
_cell_volume   70.03
_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
  Ta  Ta0  1  0.0  0.0  0.59  1.0
  Tl  Tl1  1  0.48  0.09  0.39  1.0
  Ir  Ir2  1  0.0  0.0  0.61  1.0
  Ir  Ir3  1  0.48  0.09  0.57  1.0

Ta Tl Ir Ir
Ta Tl Ir Ir 0 2 o o o 1 3 o o o 