data_Be2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   27.81
_cell_angle_beta   27.81
_cell_angle_gamma   27.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be2 Al1 Se1'
_cell_volume   59.65
_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  0.0  0.64  1.0
  Be  Be2  1  0.0  0.0  0.87  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.76  1.0

data_Be2AlSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.25
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2AlSe
_chemical_formula_sum   'Be4 Al2 Se2'
_cell_volume   119.3
_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
  Be  Be0  2  0.0  0.0  0.13  1.0
  Be  Be1  2  0.0  0.0  0.36  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.24  1.0

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