data_[Na4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8937]
_cell_length_b [9.1120]
_cell_length_c [5.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaSe3]
_chemical_formula_sum '[Na4 Se12]'
_cell_volume [457.2880]
_cell_formula_units_Z [4]
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  0.2113  0.0000  0.8061  1.0
  Se  Se1  8  0.0421  0.2547  0.2051  1.0
  Se  Se2  4  0.1721  0.0000  0.2839  1.0
]