data_TiBe2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   4.91
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   38.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   51.73
_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  0.51  0.0  0.42  1.0
  Be  Be1  1  0.34  0.0  0.8  1.0
  Be  Be2  1  0.68  0.0  0.03  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_TiBe2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.17
_cell_length_c   4.91
_cell_angle_alpha   99.59
_cell_angle_beta   90.0
_cell_angle_gamma   109.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   51.73
_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  0.0  0.49  0.58  1.0
  Be  Be1  1  0.0  0.32  0.97  1.0
  Be  Be2  1  0.0  0.66  0.2  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ti Be Be Al