data_TiBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   98.53
_cell_angle_beta   98.53
_cell_angle_gamma   134.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi4
_chemical_formula_sum   'Ti1 Bi4'
_cell_volume   149.83
_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  Ti4  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.07  0.66  0.0  1.0
  Bi  Bi1  1  0.66  0.9  0.0  1.0
  Bi  Bi2  1  0.92  0.33  0.35  1.0
  Bi  Bi3  1  0.33  0.08  0.35  1.0

data_TiBi4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   81.47
_cell_angle_beta   67.35
_cell_angle_gamma   67.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi4
_chemical_formula_sum   'Ti1 Bi4'
_cell_volume   149.83
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.08  0.24  0.65  1.0
  Bi  Bi2  1  0.33  0.59  0.65  1.0
  Bi  Bi3  1  0.66  0.41  0.0  1.0
  Bi  Bi4  1  0.9  0.76  0.0  1.0

Ti Bi Bi Bi Bi