data_BeAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.41
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   94.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlSe2
_chemical_formula_sum   'Be1 Al1 Se2'
_cell_volume   78.8
_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  0.0  1.0
  Al  Al0  1  0.63  0.0  0.07  1.0
  Se  Se2  1  0.62  0.71  0.45  1.0
  Se  Se3  1  0.63  0.71  0.7  1.0

data_BeAlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.76
_cell_length_c   6.17
_cell_angle_alpha   94.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlSe2
_chemical_formula_sum   'Be1 Al1 Se2'
_cell_volume   78.8
_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
  Al  Al1  1  0.0  0.37  0.93  1.0
  Se  Se2  1  0.29  0.37  0.3  1.0
  Se  Se3  1  0.29  0.38  0.55  1.0

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