data_Ti2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.19
_cell_angle_alpha   126.51
_cell_angle_beta   126.51
_cell_angle_gamma   79.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti2 Be1 B1'
_cell_volume   45.94
_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  0.89  0.0  0.62  1.0
  Ti  Ti3  1  0.0  0.89  0.62  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.23  1.0

data_Ti2BeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.19
_cell_angle_alpha   90.0
_cell_angle_beta   129.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BeB
_chemical_formula_sum   'Ti4 Be2 B2'
_cell_volume   91.87
_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  4  0.33  0.06  0.27  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.27  0.5  0.77  1.0

Ti Ti Be B