data_TiGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.5
_cell_length_b   10.5
_cell_length_c   10.5
_cell_angle_alpha   17.24
_cell_angle_beta   17.24
_cell_angle_gamma   17.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Bi
_chemical_formula_sum   'Ti1 Ge2 Bi1'
_cell_volume   88.65
_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  0.22  1.0
  Ge  Ge1  1  0.0  0.0  0.5  1.0
  Ge  Ge2  1  0.0  0.0  0.45  1.0
  Bi  Bi0  1  0.0  0.0  0.34  1.0

data_TiGe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   99.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGe2Bi
_chemical_formula_sum   'Ti2 Ge4 Bi2'
_cell_volume   177.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.78  1.0
  Ge  Ge1  2  0.0  0.0  0.5  1.0
  Ge  Ge2  2  0.0  0.0  0.55  1.0
  Bi  Bi3  2  0.0  0.0  0.66  1.0

Ti Ge Ge Bi
Ti Ge Ge Bi 0 3 o o o 1 2 o o o 2 3 o o o 