The crystal structure described by SmCrS3 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Cr(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Sm(1) and three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to four equivalent Sm(1) and one Cr(1) atom to form a mixture of distorted corner and edge-sharing SSm4Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.751
_cell_length_b   7.801
_cell_length_c   12.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.049
_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
  Sm  Sm0  1  0.250  0.086  0.827  1.0
  Sm  Sm1  1  0.750  0.914  0.173  1.0
  Sm  Sm2  1  0.250  0.586  0.673  1.0
  Sm  Sm3  1  0.750  0.414  0.327  1.0
  Cr  Cr4  1  0.250  0.337  0.051  1.0
  Cr  Cr5  1  0.750  0.663  0.949  1.0
  Cr  Cr6  1  0.250  0.837  0.449  1.0
  Cr  Cr7  1  0.750  0.163  0.551  1.0
  S  S8  1  0.250  0.490  0.892  1.0
  S  S9  1  0.750  0.510  0.108  1.0
  S  S10  1  0.250  0.990  0.608  1.0
  S  S11  1  0.750  0.010  0.392  1.0
  S  S12  1  0.250  0.341  0.492  1.0
  S  S13  1  0.750  0.659  0.508  1.0
  S  S14  1  0.250  0.841  0.008  1.0
  S  S15  1  0.750  0.159  0.992  1.0
  S  S16  1  0.750  0.306  0.713  1.0
  S  S17  1  0.250  0.694  0.287  1.0
  S  S18  1  0.750  0.806  0.787  1.0
  S  S19  1  0.250  0.194  0.213  1.0
[/CIF]
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The crystal structure described by SmCrS3 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Cr(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Sm(1) and three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to four equivalent Sm(1) and one Cr(1) atom to form a mixture of distorted corner and edge-sharing SSm4Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.751
_cell_length_b   7.801
_cell_length_c   12.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.049
_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
  Sm  Sm0  1  0.250  0.086  0.827  1.0
  Sm  Sm1  1  0.750  0.914  0.173  1.0
  Sm  Sm2  1  0.250  0.586  0.673  1.0
  Sm  Sm3  1  0.750  0.414  0.327  1.0
  Cr  Cr4  1  0.250  0.337  0.051  1.0
  Cr  Cr5  1  0.750  0.663  0.949  1.0
  Cr  Cr6  1  0.250  0.837  0.449  1.0
  Cr  Cr7  1  0.750  0.163  0.551  1.0
  S  S8  1  0.250  0.490  0.892  1.0
  S  S9  1  0.750  0.510  0.108  1.0
  S  S10  1  0.250  0.990  0.608  1.0
  S  S11  1  0.750  0.010  0.392  1.0
  S  S12  1  0.250  0.341  0.492  1.0
  S  S13  1  0.750  0.659  0.508  1.0
  S  S14  1  0.250  0.841  0.008  1.0
  S  S15  1  0.750  0.159  0.992  1.0
  S  S16  1  0.750  0.306  0.713  1.0
  S  S17  1  0.250  0.694  0.287  1.0
  S  S18  1  0.750  0.806  0.787  1.0
  S  S19  1  0.250  0.194  0.213  1.0
[/CIF]
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