data_[Ta2Al2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1275]
_cell_length_b [3.5401]
_cell_length_c [18.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaAlSe4]
_chemical_formula_sum '[Ta2 Al2 Se8]'
_cell_volume [866.7239]
_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
[
  Ta  Ta0  2  0.3719  0.2500  0.0102  1
  Al  Al1  2  0.1032  0.7500  0.9963  1
  Se  Se2  2  0.0484  0.2500  0.0830  1
  Se  Se3  2  0.2122  0.2500  0.9321  1
  Se  Se4  2  0.3101  0.7500  0.0979  1
  Se  Se5  2  0.4477  0.7500  0.9208  1
]