data_TiBe2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.26
_cell_angle_alpha   108.99
_cell_angle_beta   108.99
_cell_angle_gamma   32.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   49.91
_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  0.94  0.0  0.17  1.0
  Be  Be1  1  0.96  0.0  0.08  1.0
  Be  Be2  1  0.5  0.0  0.95  1.0
  Al  Al0  1  0.46  0.0  0.81  1.0

data_TiBe2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.26
_cell_length_c   4.8
_cell_angle_alpha   108.99
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Al
_chemical_formula_sum   'Ti1 Be2 Al1'
_cell_volume   49.91
_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  0.17  0.94  1.0
  Be  Be1  1  0.0  0.08  0.96  1.0
  Be  Be2  1  0.0  0.95  0.5  1.0
  Al  Al3  1  0.0  0.81  0.46  1.0

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