data_Ti5Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   7.14
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Bi
_chemical_formula_sum   'Ti5 Bi1'
_cell_volume   121.04
_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  Ti1  1  0.84  0.0  0.4  1.0
  Ti  Ti2  1  0.42  0.0  0.54  1.0
  Ti  Ti3  1  0.75  0.0  0.0  1.0
  Ti  Ti4  1  0.55  0.0  0.15  1.0
  Ti  Ti5  1  0.22  0.0  0.46  1.0
  Bi  Bi0  1  0.04  0.0  0.0  1.0

data_Ti5Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.75
_cell_length_c   7.14
_cell_angle_alpha   104.28
_cell_angle_beta   90.0
_cell_angle_gamma   106.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Bi
_chemical_formula_sum   'Ti5 Bi1'
_cell_volume   121.04
_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  0.16  0.6  1.0
  Ti  Ti1  1  0.0  0.25  1.0  1.0
  Ti  Ti2  1  0.0  0.45  0.85  1.0
  Ti  Ti3  1  0.0  0.58  0.46  1.0
  Ti  Ti4  1  0.0  0.78  0.54  1.0
  Bi  Bi5  1  0.0  0.96  1.0  1.0

Ti Ti Ti Ti Ti Bi
Ti Ti Ti Ti Ti Bi 0 3 o o o 0 4 + o o 1 4 o o o 2 3 o o o 2 5 + o o 