data_[Y4Sc4Se12]
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 [Pnma]
_cell_length_a [7.3645]
_cell_length_b [10.0013]
_cell_length_c [6.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YScSe3]
_chemical_formula_sum '[Y4 Sc4 Se12]'
_cell_volume [492.0025]
_cell_formula_units_Z [4]
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  4  0.1095  0.2500  0.0455  1.0
  Sc  Sc1  4  0.0000  0.0000  0.5000  1.0
  Se  Se2  8  0.1812  0.5712  0.8288  1.0
  Se  Se3  4  0.0443  0.7500  0.3519  1.0
]