data_[Be1Al1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.7702]
_cell_length_b [5.0858]
_cell_length_c [4.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeAlSe2]
_chemical_formula_sum '[Be1 Al1 Se2]'
_cell_volume [76.6322]
_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  0.8194  0.5000  0.2572  1
  Al  Al1  1  0.4381  0.0000  0.5402  1
  Se  Se2  1  0.3799  0.5000  0.5898  1
  Se  Se3  1  0.8626  0.0000  0.1128  1
]