data_[Na8As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8237]
_cell_length_b [6.1382]
_cell_length_c [7.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2AsSe3]
_chemical_formula_sum '[Na8 As4 Se12]'
_cell_volume [596.5826]
_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  8  0.1718  0.4915  0.5848  1.0
  As  As1  4  0.0000  0.0662  0.7500  1.0
  Se  Se2  8  0.1423  0.0049  0.0722  1.0
  Se  Se3  4  0.0000  0.4605  0.7500  1.0
]