data_TiBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi5
_chemical_formula_sum   'Ti1 Bi5'
_cell_volume   181.81
_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  Ti5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.14  0.0  0.9  1.0
  Bi  Bi1  1  0.94  0.63  0.9  1.0
  Bi  Bi2  1  0.93  0.59  0.9  1.0
  Bi  Bi3  1  0.01  0.74  0.0  1.0
  Bi  Bi4  1  0.0  0.47  0.0  1.0

data_TiBi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi5
_chemical_formula_sum   'Ti1 Bi5'
_cell_volume   181.81
_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  0.0  0.01  0.74  1.0
  Bi  Bi2  1  0.0  0.0  0.47  1.0
  Bi  Bi3  1  0.9  0.14  0.0  1.0
  Bi  Bi4  1  0.9  0.93  0.59  1.0
  Bi  Bi5  1  0.9  0.94  0.63  1.0

Ti Bi Bi Bi Bi Bi