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 [7.2121]
_cell_length_b [10.6944]
_cell_length_c [6.6544]
_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 [513.2520]
_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  0.0000  0.0000  0.5000  1
  Sc  Sc1  4  0.1131  0.2500  0.0570  1
  Se  Se2  8  0.1757  0.5960  0.8334  1
  Se  Se3  4  0.0716  0.7500  0.3310  1
]