data_Be2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   143.74
_cell_angle_beta   143.74
_cell_angle_gamma   52.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be2 Al1 Se1'
_cell_volume   58.5
_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
  Be  Be1  1  0.0  0.72  0.48  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.96  1.0
  Se  Se3  1  0.72  0.0  0.48  1.0

data_Be2AlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.52
_cell_angle_alpha   108.13
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be2 Al1 Se1'
_cell_volume   58.5
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.76  0.48  0.76  1.0
  Al  Al2  1  0.96  0.96  0.96  1.0
  Se  Se3  1  0.48  0.76  0.76  1.0

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