data_TiGeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   145.45
_cell_angle_beta   145.45
_cell_angle_gamma   49.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeB
_chemical_formula_sum   'Ti1 Ge1 B1'
_cell_volume   38.52
_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  Ti2  1  0.0  0.0  0.82  1.0
  Ge  Ge1  1  0.0  0.0  0.22  1.0
  B  B0  1  0.0  0.0  0.88  1.0

data_TiGeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   114.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGeB
_chemical_formula_sum   'Ti2 Ge2 B2'
_cell_volume   77.05
_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  0.32  0.5  0.82  1.0
  Ge  Ge1  2  0.22  0.0  0.22  1.0
  B  B2  2  0.38  0.5  0.88  1.0

Ti Ge B
Ti Ge B 0 2 o o o 0 1 o o + 1 2 o o - 