data_BaTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   7.07
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   59.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Ir
_chemical_formula_sum   'Ba1 Ti2 Ir1'
_cell_volume   102.35
_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
  Ti  Ti2  1  0.93  0.0  0.54  1.0
  Ti  Ti3  1  0.04  0.0  0.12  1.0
  Ir  Ir1  1  0.49  0.0  0.33  1.0

data_BaTi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.22
_cell_length_c   7.07
_cell_angle_alpha   106.78
_cell_angle_beta   90.0
_cell_angle_gamma   119.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Ir
_chemical_formula_sum   'Ba1 Ti2 Ir1'
_cell_volume   102.35
_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
  Ti  Ti1  1  0.0  0.07  0.46  1.0
  Ti  Ti2  1  0.0  0.96  0.88  1.0
  Ir  Ir3  1  0.0  0.51  0.67  1.0

Ba Ti Ti Ir