The structure described by Na3AsSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third Na site, Na(3) is bonded to six equivalent Se(1) atoms to form distorted corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. As(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one As(1) atom to form a mixture of distorted corner, edge, and face-sharing SeNa6As pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3AsSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.885
_cell_length_b   8.885
_cell_length_c   8.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.348
_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  1  0.822  0.178  0.678  1.0
  Na  Na1  1  0.678  0.822  0.178  1.0
  Na  Na2  1  0.178  0.678  0.822  1.0
  Na  Na3  1  0.322  0.322  0.322  1.0
  Na  Na4  1  0.186  0.314  0.686  1.0
  Na  Na5  1  0.314  0.686  0.186  1.0
  Na  Na6  1  0.686  0.186  0.314  1.0
  Na  Na7  1  0.814  0.814  0.814  1.0
  Na  Na8  1  0.415  0.085  0.915  1.0
  Na  Na9  1  0.085  0.915  0.415  1.0
  Na  Na10  1  0.915  0.415  0.085  1.0
  Na  Na11  1  0.585  0.585  0.585  1.0
  As  As12  1  0.028  0.028  0.028  1.0
  As  As13  1  0.472  0.972  0.528  1.0
  As  As14  1  0.972  0.528  0.472  1.0
  As  As15  1  0.528  0.472  0.972  1.0
  Se  Se16  1  0.271  0.390  1.000  1.0
  Se  Se17  1  0.771  0.110  0.000  1.0
  Se  Se18  1  0.729  0.890  0.500  1.0
  Se  Se19  1  0.110  0.000  0.771  1.0
  Se  Se20  1  0.500  0.729  0.890  1.0
  Se  Se21  1  0.000  0.771  0.110  1.0
  Se  Se22  1  0.390  1.000  0.271  1.0
  Se  Se23  1  1.000  0.271  0.390  1.0
  Se  Se24  1  0.890  0.500  0.729  1.0
  Se  Se25  1  0.610  0.500  0.229  1.0
  Se  Se26  1  0.500  0.229  0.610  1.0
  Se  Se27  1  0.229  0.610  0.500  1.0
[/CIF]
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The structure described by Na3AsSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the third Na site, Na(3) is bonded to six equivalent Se(1) atoms to form distorted corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. As(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one As(1) atom to form a mixture of distorted corner, edge, and face-sharing SeNa6As pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3AsSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.885
_cell_length_b   8.885
_cell_length_c   8.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.348
_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  1  0.822  0.178  0.678  1.0
  Na  Na1  1  0.678  0.822  0.178  1.0
  Na  Na2  1  0.178  0.678  0.822  1.0
  Na  Na3  1  0.322  0.322  0.322  1.0
  Na  Na4  1  0.186  0.314  0.686  1.0
  Na  Na5  1  0.314  0.686  0.186  1.0
  Na  Na6  1  0.686  0.186  0.314  1.0
  Na  Na7  1  0.814  0.814  0.814  1.0
  Na  Na8  1  0.415  0.085  0.915  1.0
  Na  Na9  1  0.085  0.915  0.415  1.0
  Na  Na10  1  0.915  0.415  0.085  1.0
  Na  Na11  1  0.585  0.585  0.585  1.0
  As  As12  1  0.028  0.028  0.028  1.0
  As  As13  1  0.472  0.972  0.528  1.0
  As  As14  1  0.972  0.528  0.472  1.0
  As  As15  1  0.528  0.472  0.972  1.0
  Se  Se16  1  0.271  0.390  1.000  1.0
  Se  Se17  1  0.771  0.110  0.000  1.0
  Se  Se18  1  0.729  0.890  0.500  1.0
  Se  Se19  1  0.110  0.000  0.771  1.0
  Se  Se20  1  0.500  0.729  0.890  1.0
  Se  Se21  1  0.000  0.771  0.110  1.0
  Se  Se22  1  0.390  1.000  0.271  1.0
  Se  Se23  1  1.000  0.271  0.390  1.0
  Se  Se24  1  0.890  0.500  0.729  1.0
  Se  Se25  1  0.610  0.500  0.229  1.0
  Se  Se26  1  0.500  0.229  0.610  1.0
  Se  Se27  1  0.229  0.610  0.500  1.0
[/CIF]
.