data_LaTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.16
_cell_angle_alpha   120.39
_cell_angle_beta   120.39
_cell_angle_gamma   45.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl2Ir
_chemical_formula_sum   'La1 Tl2 Ir1'
_cell_volume   107.05
_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
  La  La1  1  0.53  0.0  0.67  1.0
  Tl  Tl2  1  0.98  0.0  0.27  1.0
  Tl  Tl3  1  0.65  0.0  0.95  1.0
  Ir  Ir0  1  0.65  0.0  0.82  1.0

data_LaTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   5.38
_cell_length_c   5.77
_cell_angle_alpha   66.86
_cell_angle_beta   68.68
_cell_angle_gamma   67.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl2Ir
_chemical_formula_sum   'La1 Tl2 Ir1'
_cell_volume   107.05
_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
  La  La0  1  0.0  0.85  0.67  1.0
  Tl  Tl1  1  0.0  0.7  0.95  1.0
  Tl  Tl2  1  0.0  0.71  0.27  1.0
  Ir  Ir3  1  0.0  0.83  0.82  1.0

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