data_Ti2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.4
_cell_angle_alpha   107.08
_cell_angle_beta   107.08
_cell_angle_gamma   38.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiIr
_chemical_formula_sum   'Ti2 Bi1 Ir1'
_cell_volume   75.96
_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  Ti2  1  0.16  0.0  0.09  1.0
  Ti  Ti3  1  0.4  0.0  0.04  1.0
  Bi  Bi0  1  0.78  0.0  0.57  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Ti2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.89
_cell_length_c   5.4
_cell_angle_alpha   107.08
_cell_angle_beta   90.0
_cell_angle_gamma   109.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiIr
_chemical_formula_sum   'Ti2 Bi1 Ir1'
_cell_volume   75.96
_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  0.0  0.6  0.96  1.0
  Ti  Ti1  1  0.0  0.84  0.91  1.0
  Bi  Bi2  1  0.0  0.22  0.43  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Ti Ti Bi Ir
Ti Ti Bi Ir 0 3 o o o 0 1 o o o 2 3 + o + 