data_[Na6P2Se8]
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 [Pmn2_1]
_cell_length_a [8.7082]
_cell_length_b [7.2385]
_cell_length_c [7.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3PSe4]
_chemical_formula_sum '[Na6 P2 Se8]'
_cell_volume [456.5273]
_cell_formula_units_Z [2]
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  4  0.2447  0.2695  0.0519  1
  Na  Na1  2  0.0000  0.2922  0.6121  1
  P  P2  2  0.0000  0.7270  0.1031  1
  Se  Se3  4  0.2052  0.8885  0.1883  1
  Se  Se4  2  0.0000  0.4565  0.2507  1
  Se  Se5  2  0.0000  0.6624  0.8009  1
]