data_Be2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   141.41
_cell_angle_beta   115.0
_cell_angle_gamma   78.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be2 Al1 Se1'
_cell_volume   60.79
_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  0.58  0.0  0.03  1.0
  Be  Be2  1  0.0  0.58  0.7  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.72  1.0

data_Be2AlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   65.0
_cell_angle_beta   70.71
_cell_angle_gamma   70.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be2 Al1 Se1'
_cell_volume   60.79
_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  0.44  0.58  0.97  1.0
  Be  Be1  1  0.7  0.0  0.88  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.72  0.0  0.28  1.0

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