data_[Na1Y1Sc2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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/m]
_cell_length_a [6.8859]
_cell_length_b [3.9568]
_cell_length_c [6.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaY(ScSe2)2]
_chemical_formula_sum '[Na1 Y1 Sc2 Se4]'
_cell_volume [179.7968]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.5000  0.0000  0.5000  1.0
  Y  Y1  1  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  1  0.5000  0.5000  0.0000  1.0
  Se  Se4  2  0.2420  0.5000  0.2318  1.0
  Se  Se5  2  0.2560  0.0000  0.7645  1.0
]