data_[Be2Al4Se2]
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 [Cm]
_cell_length_a [10.6052]
_cell_length_b [2.9052]
_cell_length_c [5.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeAl2Se]
_chemical_formula_sum '[Be2 Al4 Se2]'
_cell_volume [138.6562]
_cell_formula_units_Z [2]
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  2  0.0005  0.5000  0.4204  1
  Al  Al1  2  0.2066  0.0000  0.7830  1
  Al  Al2  2  0.4719  0.5000  0.9559  1
  Se  Se3  2  0.3210  0.5000  0.3406  1
]