The material structure described by NaAsS2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. As(1) is bonded in a trigonal non-coplanar 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 see-saw-like geometry to two equivalent Na(1) and two equivalent As(1) atoms. In the second S site, S(2) is bonded to four equivalent Na(1) and one As(1) atom to form a mixture of edge and corner-sharing SNa4As square pyramids. is represented by the CIF card [CIF]
data_NaAsS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   5.839
_cell_length_c   11.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.810
_symmetry_Int_Tables_number   1
_cell_volume   377.203
_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  0.764  0.495  0.375  1.0
  Na  Na1  1  0.236  0.505  0.625  1.0
  Na  Na2  1  0.264  0.495  0.125  1.0
  Na  Na3  1  0.736  0.505  0.875  1.0
  As  As4  1  0.758  0.063  0.644  1.0
  As  As5  1  0.742  0.937  0.144  1.0
  As  As6  1  0.242  0.937  0.356  1.0
  As  As7  1  0.258  0.063  0.856  1.0
  S  S8  1  0.670  1.000  0.839  1.0
  S  S9  1  0.170  1.000  0.661  1.0
  S  S10  1  0.830  0.000  0.339  1.0
  S  S11  1  0.330  0.000  0.161  1.0
  S  S12  1  0.237  0.434  0.874  1.0
  S  S13  1  0.263  0.566  0.374  1.0
  S  S14  1  0.763  0.566  0.126  1.0
  S  S15  1  0.737  0.434  0.626  1.0
[/CIF]
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The material structure described by NaAsS2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. As(1) is bonded in a trigonal non-coplanar 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 see-saw-like geometry to two equivalent Na(1) and two equivalent As(1) atoms. In the second S site, S(2) is bonded to four equivalent Na(1) and one As(1) atom to form a mixture of edge and corner-sharing SNa4As square pyramids. is represented by the CIF card [CIF]
data_NaAsS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   5.839
_cell_length_c   11.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.810
_symmetry_Int_Tables_number   1
_cell_volume   377.203
_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  0.764  0.495  0.375  1.0
  Na  Na1  1  0.236  0.505  0.625  1.0
  Na  Na2  1  0.264  0.495  0.125  1.0
  Na  Na3  1  0.736  0.505  0.875  1.0
  As  As4  1  0.758  0.063  0.644  1.0
  As  As5  1  0.742  0.937  0.144  1.0
  As  As6  1  0.242  0.937  0.356  1.0
  As  As7  1  0.258  0.063  0.856  1.0
  S  S8  1  0.670  1.000  0.839  1.0
  S  S9  1  0.170  1.000  0.661  1.0
  S  S10  1  0.830  0.000  0.339  1.0
  S  S11  1  0.330  0.000  0.161  1.0
  S  S12  1  0.237  0.434  0.874  1.0
  S  S13  1  0.263  0.566  0.374  1.0
  S  S14  1  0.763  0.566  0.126  1.0
  S  S15  1  0.737  0.434  0.626  1.0
[/CIF]
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