data_TaBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.57
_cell_angle_alpha   106.0
_cell_angle_beta   106.0
_cell_angle_gamma   30.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2Au
_chemical_formula_sum   'Ta1 Bi2 Au1'
_cell_volume   96.19
_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
  Ta  Ta3  1  0.49  0.0  0.86  1.0
  Bi  Bi1  1  0.24  0.0  0.29  1.0
  Bi  Bi2  1  0.41  0.0  0.68  1.0
  Au  Au0  1  0.62  0.0  0.18  1.0

data_TaBi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.57
_cell_length_c   5.93
_cell_angle_alpha   106.0
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2Au
_chemical_formula_sum   'Ta1 Bi2 Au1'
_cell_volume   96.19
_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
  Ta  Ta0  1  0.0  0.86  0.49  1.0
  Bi  Bi1  1  0.0  0.29  0.24  1.0
  Bi  Bi2  1  0.0  0.68  0.41  1.0
  Au  Au3  1  0.0  0.18  0.62  1.0

Ta Bi Bi Au
Ta Bi Bi Au 0 2 o o o 0 3 o o + 1 3 o o o 1 2 o o o 