data_[Na16V2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.2927]
_cell_length_b [8.5361]
_cell_length_c [11.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na8VSe6]
_chemical_formula_sum '[Na16 V2 Se12]'
_cell_volume [833.5524]
_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  0.1804  0.1195  0.1586  1
  Na  Na1  4  0.1965  0.0806  0.8519  1
  Na  Na2  4  0.2379  0.4447  0.8033  1
  Na  Na3  2  0.0000  0.6349  0.0412  1
  Na  Na4  2  0.0000  0.7342  0.4965  1
  V  V5  2  0.0000  0.2377  0.5084  1
  Se  Se6  4  0.2330  0.2424  0.3930  1
  Se  Se7  2  0.0000  0.0136  0.6334  1
  Se  Se8  2  0.0000  0.2869  0.9860  1
  Se  Se9  2  0.0000  0.4600  0.6242  1
  Se  Se10  2  0.0000  0.7930  0.2606  1
]