data_BaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   135.13
_cell_angle_beta   135.13
_cell_angle_gamma   65.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlIr2
_chemical_formula_sum   'Ba1 Tl1 Ir2'
_cell_volume   90.08
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.17  0.39  1.0
  Ir  Ir1  1  0.17  0.0  0.39  1.0
  Ir  Ir2  1  0.0  0.0  0.79  1.0

data_BaTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.68
_cell_angle_alpha   112.44
_cell_angle_beta   112.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlIr2
_chemical_formula_sum   'Ba1 Tl1 Ir2'
_cell_volume   90.08
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.22  0.39  0.22  1.0
  Ir  Ir2  1  0.39  0.22  0.22  1.0
  Ir  Ir3  1  0.79  0.79  0.79  1.0

Ba Tl Ir Ir