data_TaGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   6.81
_cell_angle_alpha   107.58
_cell_angle_beta   107.58
_cell_angle_gamma   34.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGe2Bi
_chemical_formula_sum   'Ta1 Ge2 Bi1'
_cell_volume   96.32
_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  0.53  0.0  0.16  1.0
  Ge  Ge1  1  0.39  0.0  0.14  1.0
  Ge  Ge2  1  0.83  0.0  0.18  1.0
  Bi  Bi0  1  0.42  0.0  0.68  1.0

data_TaGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.14
_cell_length_c   6.81
_cell_angle_alpha   107.58
_cell_angle_beta   90.0
_cell_angle_gamma   107.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGe2Bi
_chemical_formula_sum   'Ta1 Ge2 Bi1'
_cell_volume   96.32
_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  0.47  0.84  1.0
  Ge  Ge1  1  0.0  0.17  0.82  1.0
  Ge  Ge2  1  0.0  0.61  0.86  1.0
  Bi  Bi3  1  0.0  0.58  0.32  1.0

Ta Ge Ge Bi
Ta Ge Ge Bi 0 1 o o o 0 2 o o o 0 3 o o o 0 3 o o - 1 3 o o o 1 3 o o - 2 3 o o - 3 3 + - o 