data_[Y12Cd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0081]
_cell_length_b [3.9603]
_cell_length_c [12.0716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y6CdSe3]
_chemical_formula_sum '[Y12 Cd2 Se6]'
_cell_volume [543.6724]
_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  2  0.0789  0.7500  0.9049  1
  Y  Y1  2  0.1271  0.2500  0.4716  1
  Y  Y2  2  0.2024  0.7500  0.2524  1
  Y  Y3  2  0.2763  0.7500  0.7395  1
  Y  Y4  2  0.3775  0.2500  0.0647  1
  Y  Y5  2  0.4977  0.2500  0.6378  1
  Cd  Cd6  2  0.0531  0.2500  0.6975  1
  Se  Se7  2  0.1475  0.2500  0.0778  1
  Se  Se8  2  0.3285  0.7500  0.5087  1
  Se  Se9  2  0.4433  0.2500  0.8517  1
]