data_TiBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.63
_cell_angle_alpha   99.35
_cell_angle_beta   99.35
_cell_angle_gamma   34.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2Au
_chemical_formula_sum   'Ti1 Bi2 Au1'
_cell_volume   97.09
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.7  0.0  0.37  1.0
  Bi  Bi2  1  0.94  0.0  0.18  1.0
  Au  Au0  1  0.82  0.0  0.78  1.0

data_TiBi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.55
_cell_length_c   5.63
_cell_angle_alpha   99.35
_cell_angle_beta   90.0
_cell_angle_gamma   107.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2Au
_chemical_formula_sum   'Ti1 Bi2 Au1'
_cell_volume   97.09
_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  0.06  0.82  1.0
  Bi  Bi2  1  0.0  0.3  0.63  1.0
  Au  Au3  1  0.0  0.18  0.22  1.0

Ti Bi Bi Au
Ti Bi Bi Au 0 2 - o o 0 3 - o - 1 2 o o o 