data_[Y2Sc6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2168]
_cell_length_b [3.9349]
_cell_length_c [11.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(ScSe2)3]
_chemical_formula_sum '[Y2 Sc6 Se12]'
_cell_volume [474.1075]
_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  0.0474  0.7500  0.6987  1.0
  Sc  Sc1  2  0.1592  0.7500  0.0867  1.0
  Sc  Sc2  2  0.3167  0.2500  0.5017  1.0
  Sc  Sc3  2  0.4388  0.7500  0.8361  1.0
  Se  Se4  2  0.0816  0.2500  0.9084  1.0
  Se  Se5  2  0.1171  0.7500  0.4675  1.0
  Se  Se6  2  0.2008  0.2500  0.2507  1.0
  Se  Se7  2  0.2637  0.2500  0.7287  1.0
  Se  Se8  2  0.3920  0.7500  0.0597  1.0
  Se  Se9  2  0.4764  0.7500  0.6149  1.0
]