data_Ti2BeAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   131.67
_cell_angle_beta   131.67
_cell_angle_gamma   70.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeAl
_chemical_formula_sum   'Ti2 Be1 Al1'
_cell_volume   58.14
_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  0.94  0.93  1.0
  Ti  Ti3  1  0.94  0.0  0.93  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.86  1.0

data_Ti2BeAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   125.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BeAl
_chemical_formula_sum   'Ti4 Be2 Al2'
_cell_volume   116.28
_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  0.04  0.03  0.01  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Al  Al2  2  0.14  0.0  0.14  1.0

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