The compound described by LaCrS3 crystallizes in the orthorhombic Pnma space group. La(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 La(1) and three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to four equivalent La(1) and one Cr(1) atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids. is represented by the CIF card [CIF]
data_LaCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.817
_cell_length_b   7.903
_cell_length_c   13.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.493
_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
  La  La0  1  0.250  0.087  0.828  1.0
  La  La1  1  0.750  0.913  0.172  1.0
  La  La2  1  0.250  0.587  0.672  1.0
  La  La3  1  0.750  0.413  0.328  1.0
  Cr  Cr4  1  0.250  0.340  0.053  1.0
  Cr  Cr5  1  0.750  0.660  0.947  1.0
  Cr  Cr6  1  0.250  0.840  0.447  1.0
  Cr  Cr7  1  0.750  0.160  0.553  1.0
  S  S8  1  0.250  0.487  0.895  1.0
  S  S9  1  0.750  0.513  0.105  1.0
  S  S10  1  0.250  0.987  0.605  1.0
  S  S11  1  0.750  0.013  0.395  1.0
  S  S12  1  0.250  0.336  0.494  1.0
  S  S13  1  0.750  0.664  0.506  1.0
  S  S14  1  0.250  0.836  0.006  1.0
  S  S15  1  0.750  0.164  0.994  1.0
  S  S16  1  0.750  0.304  0.712  1.0
  S  S17  1  0.250  0.696  0.288  1.0
  S  S18  1  0.750  0.804  0.788  1.0
  S  S19  1  0.250  0.196  0.212  1.0
[/CIF]
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The compound described by LaCrS3 crystallizes in the orthorhombic Pnma space group. La(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 La(1) and three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to four equivalent La(1) and one Cr(1) atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids. is represented by the CIF card [CIF]
data_LaCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.817
_cell_length_b   7.903
_cell_length_c   13.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.493
_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
  La  La0  1  0.250  0.087  0.828  1.0
  La  La1  1  0.750  0.913  0.172  1.0
  La  La2  1  0.250  0.587  0.672  1.0
  La  La3  1  0.750  0.413  0.328  1.0
  Cr  Cr4  1  0.250  0.340  0.053  1.0
  Cr  Cr5  1  0.750  0.660  0.947  1.0
  Cr  Cr6  1  0.250  0.840  0.447  1.0
  Cr  Cr7  1  0.750  0.160  0.553  1.0
  S  S8  1  0.250  0.487  0.895  1.0
  S  S9  1  0.750  0.513  0.105  1.0
  S  S10  1  0.250  0.987  0.605  1.0
  S  S11  1  0.750  0.013  0.395  1.0
  S  S12  1  0.250  0.336  0.494  1.0
  S  S13  1  0.750  0.664  0.506  1.0
  S  S14  1  0.250  0.836  0.006  1.0
  S  S15  1  0.750  0.164  0.994  1.0
  S  S16  1  0.750  0.304  0.712  1.0
  S  S17  1  0.250  0.696  0.288  1.0
  S  S18  1  0.750  0.804  0.788  1.0
  S  S19  1  0.250  0.196  0.212  1.0
[/CIF]
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