data_TiBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   32.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBIr2
_chemical_formula_sum   'Ti1 B1 Ir2'
_cell_volume   53.23
_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
  Ti  Ti3  1  0.78  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.89  1.0
  Ir  Ir1  1  0.78  0.0  0.05  1.0
  Ir  Ir2  1  0.0  0.0  0.7  1.0

data_TiBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.57
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   106.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBIr2
_chemical_formula_sum   'Ti1 B1 Ir2'
_cell_volume   53.23
_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
  Ti  Ti0  1  0.21  0.78  0.21  1.0
  B  B1  1  0.11  0.0  0.11  1.0
  Ir  Ir2  1  0.3  0.0  0.3  1.0
  Ir  Ir3  1  0.95  0.78  0.95  1.0

Ti B Ir Ir
Ti B Ir Ir 0 3 + o o 0 1 + o o 0 2 o o + 1 3 o o o 1 2 - o + 