data_[Na1Sc1P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.6552]
_cell_length_b [6.6552]
_cell_length_c [18.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [NaSc(PSe3)2]
_chemical_formula_sum '[Na1 Sc1 P2 Se6]'
_cell_volume [712.1430]
_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  0.0000  0.0000  0.5000  1
  Sc  Sc1  1  0.3333  0.6667  0.5000  1
  P  P2  2  0.6667  0.3333  0.5606  1
  Se  Se3  6  0.0061  0.3795  0.5960  1
]