data_TiGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   138.4
_cell_angle_beta   138.4
_cell_angle_gamma   60.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2B
_chemical_formula_sum   'Ti1 Ge2 B1'
_cell_volume   56.35
_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  0.8  0.19  1.0
  Ge  Ge1  1  0.8  0.0  0.19  1.0
  Ge  Ge2  1  0.0  0.0  0.37  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   5.06
_cell_angle_alpha   110.8
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2B
_chemical_formula_sum   'Ti1 Ge2 B1'
_cell_volume   56.35
_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  0.61  0.8  0.61  1.0
  Ge  Ge1  1  0.63  0.0  0.63  1.0
  Ge  Ge2  1  0.81  0.0  0.61  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Ge Ge B
Ti Ge Ge B 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 3 o o o 