data_[Ba1Al2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0519]
_cell_length_b [7.8648]
_cell_length_c [19.2037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba(AlSe2)2]
_chemical_formula_sum '[Ba1 Al2 Se4]'
_cell_volume [611.9716]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.6240  1
  Al  Al1  1  0.5000  0.0000  0.4758  1
  Al  Al2  1  0.5000  0.5000  0.4702  1
  Se  Se3  2  0.5000  0.2524  0.5574  1
  Se  Se4  1  0.0000  0.0000  0.4100  1
  Se  Se5  1  0.0000  0.5000  0.4051  1
]