The material structure described by NbCr3(AgS4)2 crystallizes in the monoclinic P2/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NbS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nb(1), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   5.985
_cell_length_c   6.475
_cell_angle_alpha   88.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.397
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.249  0.500  0.500  1.0
  Cr  Cr2  1  0.751  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Ag  Ag4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.000  0.329  0.700  1.0
  S  S7  1  0.500  0.337  0.715  1.0
  S  S8  1  0.244  0.822  0.716  1.0
  S  S9  1  0.756  0.822  0.716  1.0
  S  S10  1  0.244  0.178  0.284  1.0
  S  S11  1  0.756  0.178  0.284  1.0
  S  S12  1  0.500  0.663  0.285  1.0
  S  S13  1  0.000  0.671  0.300  1.0
[/CIF]
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The material structure described by NbCr3(AgS4)2 crystallizes in the monoclinic P2/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NbS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nb(1), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.007
_cell_length_b   5.985
_cell_length_c   6.475
_cell_angle_alpha   88.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.397
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.249  0.500  0.500  1.0
  Cr  Cr2  1  0.751  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Ag  Ag4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.000  0.329  0.700  1.0
  S  S7  1  0.500  0.337  0.715  1.0
  S  S8  1  0.244  0.822  0.716  1.0
  S  S9  1  0.756  0.822  0.716  1.0
  S  S10  1  0.244  0.178  0.284  1.0
  S  S11  1  0.756  0.178  0.284  1.0
  S  S12  1  0.500  0.663  0.285  1.0
  S  S13  1  0.000  0.671  0.300  1.0
[/CIF]
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