data_[Na16P8Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [11.5658]
_cell_length_b [13.6103]
_cell_length_c [12.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Na2PSe4]
_chemical_formula_sum '[Na16 P8 Se32]'
_cell_volume [2037.0125]
_cell_formula_units_Z [8]
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  8  0.0000  0.1260  0.5000  1
  Na  Na1  8  0.1866  0.5000  0.5000  1
  P  P2  8  0.2500  0.2500  0.4431  1
  Se  Se3  16  0.1200  0.2015  0.0621  1
  Se  Se4  16  0.1881  0.1241  0.3510  1
]