The material described by La4CrS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing LaS6 octahedra. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), one S(4), one S(7), two equivalent S(1), and two equivalent S(5) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(6), one S(7), two equivalent S(3), and two equivalent S(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(3), one La(4), two equivalent La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(2), one La(4), two equivalent La(1), and two equivalent La(3) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one La(2), one La(3), two equivalent La(1), and two equivalent La(4) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(4), and one Cr(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one La(3), two equivalent La(2), and one Cr(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one La(4), two equivalent La(3), and one Cr(1) atom. In the seventh S site, S(7) is bonded in a distorted tetrahedral geometry to one La(2), one La(3), one La(4), and one Cr(1) atom. is represented by the CIF file [CIF]
data_La4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.421
_cell_length_b   6.471
_cell_length_c   10.436
_cell_angle_alpha   90.000
_cell_angle_beta   119.713
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.225
_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
  La  La0  1  0.998  0.977  0.001  1.0
  La  La1  1  0.002  0.477  0.999  1.0
  La  La2  1  0.739  0.746  0.136  1.0
  La  La3  1  0.397  0.755  0.259  1.0
  La  La4  1  0.863  0.757  0.602  1.0
  La  La5  1  0.261  0.246  0.864  1.0
  La  La6  1  0.603  0.255  0.741  1.0
  La  La7  1  0.137  0.257  0.398  1.0
  Cr  Cr8  1  0.666  0.334  0.333  1.0
  Cr  Cr9  1  0.334  0.834  0.667  1.0
  S  S10  1  0.835  0.230  0.090  1.0
  S  S11  1  0.253  0.223  0.165  1.0
  S  S12  1  0.910  0.222  0.746  1.0
  S  S13  1  0.165  0.730  0.910  1.0
  S  S14  1  0.747  0.723  0.835  1.0
  S  S15  1  0.090  0.722  0.254  1.0
  S  S16  1  0.895  0.493  0.409  1.0
  S  S17  1  0.510  0.491  0.106  1.0
  S  S18  1  0.594  0.497  0.486  1.0
  S  S19  1  0.105  0.993  0.591  1.0
  S  S20  1  0.490  0.991  0.894  1.0
  S  S21  1  0.406  0.997  0.514  1.0
  S  S22  1  0.666  0.966  0.330  1.0
  S  S23  1  0.334  0.466  0.670  1.0
[/CIF]
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The material described by La4CrS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing LaS6 octahedra. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), one S(4), one S(7), two equivalent S(1), and two equivalent S(5) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(6), one S(7), two equivalent S(3), and two equivalent S(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(3), one La(4), two equivalent La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(2), one La(4), two equivalent La(1), and two equivalent La(3) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one La(2), one La(3), two equivalent La(1), and two equivalent La(4) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(4), and one Cr(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one La(3), two equivalent La(2), and one Cr(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one La(4), two equivalent La(3), and one Cr(1) atom. In the seventh S site, S(7) is bonded in a distorted tetrahedral geometry to one La(2), one La(3), one La(4), and one Cr(1) atom. is represented by the CIF file [CIF]
data_La4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.421
_cell_length_b   6.471
_cell_length_c   10.436
_cell_angle_alpha   90.000
_cell_angle_beta   119.713
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.225
_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
  La  La0  1  0.998  0.977  0.001  1.0
  La  La1  1  0.002  0.477  0.999  1.0
  La  La2  1  0.739  0.746  0.136  1.0
  La  La3  1  0.397  0.755  0.259  1.0
  La  La4  1  0.863  0.757  0.602  1.0
  La  La5  1  0.261  0.246  0.864  1.0
  La  La6  1  0.603  0.255  0.741  1.0
  La  La7  1  0.137  0.257  0.398  1.0
  Cr  Cr8  1  0.666  0.334  0.333  1.0
  Cr  Cr9  1  0.334  0.834  0.667  1.0
  S  S10  1  0.835  0.230  0.090  1.0
  S  S11  1  0.253  0.223  0.165  1.0
  S  S12  1  0.910  0.222  0.746  1.0
  S  S13  1  0.165  0.730  0.910  1.0
  S  S14  1  0.747  0.723  0.835  1.0
  S  S15  1  0.090  0.722  0.254  1.0
  S  S16  1  0.895  0.493  0.409  1.0
  S  S17  1  0.510  0.491  0.106  1.0
  S  S18  1  0.594  0.497  0.486  1.0
  S  S19  1  0.105  0.993  0.591  1.0
  S  S20  1  0.490  0.991  0.894  1.0
  S  S21  1  0.406  0.997  0.514  1.0
  S  S22  1  0.666  0.966  0.330  1.0
  S  S23  1  0.334  0.466  0.670  1.0
[/CIF]
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