The compound described by Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the third Nd site, Nd(3) is bonded in a 1-coordinate geometry to one S(1), one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(3) and four equivalent Nd(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms. In the third S site, S(3) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form distorted SNd4 trigonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with eight equivalent Cl(1)Nd4 trigonal pyramids, and  an edgeedge with one O(1)Nd4 tetrahedra. O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent S(3)Nd4 trigonal pyramids, corners with four equivalent Cl(1)Nd4 trigonal pyramids,  an edgeedge with one S(3)Nd4 trigonal pyramid, and edges with two equivalent Cl(1)Nd4 trigonal pyramids. Cl(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form distorted ClNd4 trigonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent S(3)Nd4 trigonal pyramids, corners with four equivalent Cl(1)Nd4 trigonal pyramids, and  an edgeedge with one O(1)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.271
_cell_length_b   9.271
_cell_length_c   6.914
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.837
_symmetry_Int_Tables_number   1
_cell_volume   510.257
_cell_formula_units_Z   2
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  0.804  0.196  0.237  1.0
  Nd  Nd1  1  0.393  0.192  0.259  1.0
  Nd  Nd2  1  0.808  0.607  0.259  1.0
  Nd  Nd3  1  0.196  0.804  0.737  1.0
  Nd  Nd4  1  0.607  0.808  0.759  1.0
  Nd  Nd5  1  0.192  0.393  0.759  1.0
  Nd  Nd6  1  0.680  0.320  0.786  1.0
  Nd  Nd7  1  0.320  0.680  0.286  1.0
  S  S8  1  0.539  0.461  0.535  1.0
  S  S9  1  0.944  0.468  0.522  1.0
  S  S10  1  0.532  0.056  0.522  1.0
  S  S11  1  0.461  0.539  0.035  1.0
  S  S12  1  0.056  0.532  0.022  1.0
  S  S13  1  0.468  0.944  0.022  1.0
  S  S14  1  0.865  0.135  0.859  1.0
  S  S15  1  0.135  0.865  0.359  1.0
  Cl  Cl16  1  0.265  0.134  0.863  1.0
  Cl  Cl17  1  0.866  0.735  0.863  1.0
  Cl  Cl18  1  0.735  0.866  0.363  1.0
  Cl  Cl19  1  0.134  0.265  0.363  1.0
  O  O20  1  0.667  0.333  0.131  1.0
  O  O21  1  0.333  0.667  0.631  1.0
[/CIF]
.
The compound described by Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the third Nd site, Nd(3) is bonded in a 1-coordinate geometry to one S(1), one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(3) and four equivalent Nd(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms. In the third S site, S(3) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form distorted SNd4 trigonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with eight equivalent Cl(1)Nd4 trigonal pyramids, and  an edgeedge with one O(1)Nd4 tetrahedra. O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent S(3)Nd4 trigonal pyramids, corners with four equivalent Cl(1)Nd4 trigonal pyramids,  an edgeedge with one S(3)Nd4 trigonal pyramid, and edges with two equivalent Cl(1)Nd4 trigonal pyramids. Cl(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form distorted ClNd4 trigonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent S(3)Nd4 trigonal pyramids, corners with four equivalent Cl(1)Nd4 trigonal pyramids, and  an edgeedge with one O(1)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.271
_cell_length_b   9.271
_cell_length_c   6.914
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.837
_symmetry_Int_Tables_number   1
_cell_volume   510.257
_cell_formula_units_Z   2
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  0.804  0.196  0.237  1.0
  Nd  Nd1  1  0.393  0.192  0.259  1.0
  Nd  Nd2  1  0.808  0.607  0.259  1.0
  Nd  Nd3  1  0.196  0.804  0.737  1.0
  Nd  Nd4  1  0.607  0.808  0.759  1.0
  Nd  Nd5  1  0.192  0.393  0.759  1.0
  Nd  Nd6  1  0.680  0.320  0.786  1.0
  Nd  Nd7  1  0.320  0.680  0.286  1.0
  S  S8  1  0.539  0.461  0.535  1.0
  S  S9  1  0.944  0.468  0.522  1.0
  S  S10  1  0.532  0.056  0.522  1.0
  S  S11  1  0.461  0.539  0.035  1.0
  S  S12  1  0.056  0.532  0.022  1.0
  S  S13  1  0.468  0.944  0.022  1.0
  S  S14  1  0.865  0.135  0.859  1.0
  S  S15  1  0.135  0.865  0.359  1.0
  Cl  Cl16  1  0.265  0.134  0.863  1.0
  Cl  Cl17  1  0.866  0.735  0.863  1.0
  Cl  Cl18  1  0.735  0.866  0.363  1.0
  Cl  Cl19  1  0.134  0.265  0.363  1.0
  O  O20  1  0.667  0.333  0.131  1.0
  O  O21  1  0.333  0.667  0.631  1.0
[/CIF]
.