data_Ti2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.17
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti2 Be1 B1'
_cell_volume   46.45
_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  0.38  0.59  0.39  1.0
  Ti  Ti3  1  0.38  0.59  0.9  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.65  1.0

data_Ti2BeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.17
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti2 Be1 B1'
_cell_volume   46.45
_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  0.38  0.59  0.39  1.0
  Ti  Ti1  1  0.38  0.59  0.9  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.65  1.0

Ti Ti Be B
Ti Ti Be B 0 2 o o o 0 2 o + o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 1 o o - 0 1 o o o 1 2 o o + 1 2 o + + 1 2 + + + 1 3 o + o 2 3 o o - 