The crystal structure described by NdBS3 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to three equivalent Nd(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one B(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NdBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   7.599
_cell_length_c   8.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.909
_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
  Nd  Nd0  1  0.929  0.385  0.257  1.0
  Nd  Nd1  1  0.071  0.615  0.757  1.0
  Nd  Nd2  1  0.429  0.115  0.757  1.0
  Nd  Nd3  1  0.571  0.885  0.257  1.0
  B  B4  1  0.098  0.854  0.428  1.0
  B  B5  1  0.902  0.146  0.928  1.0
  B  B6  1  0.598  0.646  0.928  1.0
  B  B7  1  0.402  0.354  0.428  1.0
  S  S8  1  0.600  0.500  0.769  1.0
  S  S9  1  0.400  0.500  0.269  1.0
  S  S10  1  0.100  1.000  0.269  1.0
  S  S11  1  0.900  0.000  0.769  1.0
  S  S12  1  0.836  0.673  0.052  1.0
  S  S13  1  0.164  0.327  0.552  1.0
  S  S14  1  0.336  0.827  0.552  1.0
  S  S15  1  0.664  0.173  0.052  1.0
  S  S16  1  0.366  0.796  0.959  1.0
  S  S17  1  0.634  0.204  0.459  1.0
  S  S18  1  0.866  0.704  0.459  1.0
  S  S19  1  0.134  0.296  0.959  1.0
[/CIF]
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The crystal structure described by NdBS3 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to three equivalent Nd(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one B(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NdBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   7.599
_cell_length_c   8.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.909
_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
  Nd  Nd0  1  0.929  0.385  0.257  1.0
  Nd  Nd1  1  0.071  0.615  0.757  1.0
  Nd  Nd2  1  0.429  0.115  0.757  1.0
  Nd  Nd3  1  0.571  0.885  0.257  1.0
  B  B4  1  0.098  0.854  0.428  1.0
  B  B5  1  0.902  0.146  0.928  1.0
  B  B6  1  0.598  0.646  0.928  1.0
  B  B7  1  0.402  0.354  0.428  1.0
  S  S8  1  0.600  0.500  0.769  1.0
  S  S9  1  0.400  0.500  0.269  1.0
  S  S10  1  0.100  1.000  0.269  1.0
  S  S11  1  0.900  0.000  0.769  1.0
  S  S12  1  0.836  0.673  0.052  1.0
  S  S13  1  0.164  0.327  0.552  1.0
  S  S14  1  0.336  0.827  0.552  1.0
  S  S15  1  0.664  0.173  0.052  1.0
  S  S16  1  0.366  0.796  0.959  1.0
  S  S17  1  0.634  0.204  0.459  1.0
  S  S18  1  0.866  0.704  0.459  1.0
  S  S19  1  0.134  0.296  0.959  1.0
[/CIF]
.