The crystal structure described by NaBS2 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Na(1) and one B(1) atom. is represented by the CIF card [CIF]
data_NaBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.057
_cell_length_c   9.057
_cell_angle_alpha   112.804
_cell_angle_beta   112.804
_cell_angle_gamma   112.804
_symmetry_Int_Tables_number   1
_cell_volume   488.757
_cell_formula_units_Z   6
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  0.786  0.250  0.714  1.0
  Na  Na1  1  0.714  0.786  0.250  1.0
  Na  Na2  1  0.750  0.286  0.214  1.0
  Na  Na3  1  0.214  0.750  0.286  1.0
  Na  Na4  1  0.250  0.714  0.786  1.0
  Na  Na5  1  0.286  0.214  0.750  1.0
  B  B6  1  0.250  0.368  0.132  1.0
  B  B7  1  0.868  0.750  0.632  1.0
  B  B8  1  0.750  0.632  0.868  1.0
  B  B9  1  0.368  0.132  0.250  1.0
  B  B10  1  0.132  0.250  0.368  1.0
  B  B11  1  0.632  0.868  0.750  1.0
  S  S12  1  0.250  0.127  0.373  1.0
  S  S13  1  0.985  0.750  0.515  1.0
  S  S14  1  0.750  0.515  0.985  1.0
  S  S15  1  0.485  0.015  0.250  1.0
  S  S16  1  0.015  0.250  0.485  1.0
  S  S17  1  0.250  0.485  0.015  1.0
  S  S18  1  0.373  0.250  0.127  1.0
  S  S19  1  0.127  0.373  0.250  1.0
  S  S20  1  0.750  0.873  0.627  1.0
  S  S21  1  0.627  0.750  0.873  1.0
  S  S22  1  0.873  0.627  0.750  1.0
  S  S23  1  0.515  0.985  0.750  1.0
[/CIF]
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The crystal structure described by NaBS2 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Na(1) and one B(1) atom. is represented by the CIF card [CIF]
data_NaBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.057
_cell_length_c   9.057
_cell_angle_alpha   112.804
_cell_angle_beta   112.804
_cell_angle_gamma   112.804
_symmetry_Int_Tables_number   1
_cell_volume   488.757
_cell_formula_units_Z   6
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  0.786  0.250  0.714  1.0
  Na  Na1  1  0.714  0.786  0.250  1.0
  Na  Na2  1  0.750  0.286  0.214  1.0
  Na  Na3  1  0.214  0.750  0.286  1.0
  Na  Na4  1  0.250  0.714  0.786  1.0
  Na  Na5  1  0.286  0.214  0.750  1.0
  B  B6  1  0.250  0.368  0.132  1.0
  B  B7  1  0.868  0.750  0.632  1.0
  B  B8  1  0.750  0.632  0.868  1.0
  B  B9  1  0.368  0.132  0.250  1.0
  B  B10  1  0.132  0.250  0.368  1.0
  B  B11  1  0.632  0.868  0.750  1.0
  S  S12  1  0.250  0.127  0.373  1.0
  S  S13  1  0.985  0.750  0.515  1.0
  S  S14  1  0.750  0.515  0.985  1.0
  S  S15  1  0.485  0.015  0.250  1.0
  S  S16  1  0.015  0.250  0.485  1.0
  S  S17  1  0.250  0.485  0.015  1.0
  S  S18  1  0.373  0.250  0.127  1.0
  S  S19  1  0.127  0.373  0.250  1.0
  S  S20  1  0.750  0.873  0.627  1.0
  S  S21  1  0.627  0.750  0.873  1.0
  S  S22  1  0.873  0.627  0.750  1.0
  S  S23  1  0.515  0.985  0.750  1.0
[/CIF]
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