data_ZrTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.71
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlIr2
_chemical_formula_sum   'Zr1 Tl1 Ir2'
_cell_volume   72.75
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.96  0.0  0.1  1.0
  Ir  Ir0  1  0.57  0.85  0.49  1.0
  Ir  Ir1  1  0.52  0.85  0.72  1.0

data_ZrTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.71
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlIr2
_chemical_formula_sum   'Zr1 Tl1 Ir2'
_cell_volume   72.75
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.96  0.0  0.1  1.0
  Ir  Ir2  1  0.52  0.85  0.72  1.0
  Ir  Ir3  1  0.57  0.85  0.49  1.0

Zr Tl Ir Ir
Zr Tl Ir Ir 0 1 - o o 2 3 o o o 