data_ZrTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   144.48
_cell_angle_beta   130.67
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ir
_chemical_formula_sum   'Zr1 Tl2 Ir1'
_cell_volume   90.07
_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  0.45  1.0
  Tl  Tl1  1  0.0  0.0  0.9  1.0
  Tl  Tl2  1  0.8  0.0  0.63  1.0
  Ir  Ir0  1  0.0  0.47  0.26  1.0

data_ZrTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.93
_cell_length_c   5.91
_cell_angle_alpha   114.67
_cell_angle_beta   107.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Ir
_chemical_formula_sum   'Zr1 Tl2 Ir1'
_cell_volume   90.07
_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  0.45  0.45  1.0
  Tl  Tl1  1  0.0  0.63  0.82  1.0
  Tl  Tl2  1  0.0  0.9  0.9  1.0
  Ir  Ir3  1  0.53  0.8  0.8  1.0

Zr Tl Tl Ir