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 [7.4048]
_cell_length_b [3.8874]
_cell_length_c [10.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YAlSe3]
_chemical_formula_sum '[Y2 Al2 Se6]'
_cell_volume [290.9606]
_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  0.1171  0.0000  0.3135  1
  Y  Y1  1  0.3121  0.0000  0.9410  1
  Al  Al2  1  0.7896  0.5000  0.9662  1
  Al  Al3  1  0.9737  0.5000  0.5838  1
  Se  Se4  1  0.0460  0.5000  0.8240  1
  Se  Se5  1  0.2604  0.5000  0.4916  1
  Se  Se6  1  0.2806  0.5000  0.1470  1
  Se  Se7  1  0.5293  0.5000  0.8193  1
  Se  Se8  1  0.7960  0.0000  0.1116  1
  Se  Se9  1  0.8102  0.0000  0.4949  1
]