data_[Na2P2Se4]
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 [P-1]
_cell_length_a [5.9269]
_cell_length_b [6.0989]
_cell_length_c [6.6749]
_cell_angle_alpha [109.4262]
_cell_angle_beta [107.8628]
_cell_angle_gamma [96.1504]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPSe2]
_chemical_formula_sum '[Na2 P2 Se4]'
_cell_volume [210.6140]
_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  2  0.1668  0.3662  0.7662  1.0
  P  P1  2  0.3848  0.0365  0.2156  1.0
  Se  Se2  2  0.2242  0.8776  0.7899  1.0
  Se  Se3  2  0.3530  0.6918  0.2741  1.0
]