data_LaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   17.01
_cell_angle_beta   17.01
_cell_angle_gamma   17.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlIr2
_chemical_formula_sum   'La1 Tl1 Ir2'
_cell_volume   81.45
_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  La2  1  0.0  0.0  1.0  1.0
  Tl  Tl3  1  0.0  0.0  0.96  1.0
  Ir  Ir0  1  0.0  0.0  0.19  1.0
  Ir  Ir1  1  0.0  0.0  0.49  1.0

data_LaTlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.05
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTlIr2
_chemical_formula_sum   'La2 Tl2 Ir4'
_cell_volume   162.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.0  1.0
  Tl  Tl1  2  -0.0  0.0  0.04  1.0
  Ir  Ir2  2  -0.0  0.0  0.51  1.0
  Ir  Ir3  2  -0.0  0.0  0.81  1.0

La Tl Ir Ir