data_[Y2Al2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.4272]
_cell_length_b [3.9012]
_cell_length_c [10.5597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YAlSe3]
_chemical_formula_sum '[Y2 Al2 Se6]'
_cell_volume [291.6270]
_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
[
  Y  Y0  1  0.1170  0.0000  0.3216  1.0
  Y  Y1  1  0.8234  0.0000  0.9435  1.0
  Al  Al2  1  0.2526  0.5000  0.9497  1.0
  Al  Al3  1  0.3917  0.5000  0.5948  1.0
  Se  Se4  1  0.0611  0.5000  0.4981  1.0
  Se  Se5  1  0.2934  0.0000  0.0949  1.0
  Se  Se6  1  0.5024  0.5000  0.8403  1.0
  Se  Se7  1  0.5103  0.0000  0.5038  1.0
  Se  Se8  1  0.8744  0.5000  0.1521  1.0
  Se  Se9  1  0.9515  0.5000  0.7941  1.0
]