The compound described by CeCuS2 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ce(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to four equivalent Ce(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCe4Cu trigonal bipyramids. is represented by the CIF file [CIF]
data_CeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.886
_cell_length_c   7.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.866
_symmetry_Int_Tables_number   1
_cell_volume   322.453
_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
  Ce  Ce0  1  0.311  0.199  0.552  1.0
  Ce  Ce1  1  0.689  0.301  0.052  1.0
  Ce  Ce2  1  0.689  0.801  0.448  1.0
  Ce  Ce3  1  0.311  0.699  0.948  1.0
  Cu  Cu4  1  0.932  0.959  0.834  1.0
  Cu  Cu5  1  0.068  0.041  0.166  1.0
  Cu  Cu6  1  0.068  0.541  0.334  1.0
  Cu  Cu7  1  0.932  0.459  0.666  1.0
  S  S8  1  0.088  0.280  0.883  1.0
  S  S9  1  0.912  0.220  0.383  1.0
  S  S10  1  0.912  0.720  0.117  1.0
  S  S11  1  0.088  0.780  0.617  1.0
  S  S12  1  0.592  0.499  0.726  1.0
  S  S13  1  0.592  0.999  0.774  1.0
  S  S14  1  0.408  0.501  0.274  1.0
  S  S15  1  0.408  0.001  0.226  1.0
[/CIF]
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The compound described by CeCuS2 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ce(1) and three equivalent Cu(1) atoms. In the second S site, S(2) is bonded to four equivalent Ce(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCe4Cu trigonal bipyramids. is represented by the CIF file [CIF]
data_CeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.886
_cell_length_c   7.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.866
_symmetry_Int_Tables_number   1
_cell_volume   322.453
_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
  Ce  Ce0  1  0.311  0.199  0.552  1.0
  Ce  Ce1  1  0.689  0.301  0.052  1.0
  Ce  Ce2  1  0.689  0.801  0.448  1.0
  Ce  Ce3  1  0.311  0.699  0.948  1.0
  Cu  Cu4  1  0.932  0.959  0.834  1.0
  Cu  Cu5  1  0.068  0.041  0.166  1.0
  Cu  Cu6  1  0.068  0.541  0.334  1.0
  Cu  Cu7  1  0.932  0.459  0.666  1.0
  S  S8  1  0.088  0.280  0.883  1.0
  S  S9  1  0.912  0.220  0.383  1.0
  S  S10  1  0.912  0.720  0.117  1.0
  S  S11  1  0.088  0.780  0.617  1.0
  S  S12  1  0.592  0.499  0.726  1.0
  S  S13  1  0.592  0.999  0.774  1.0
  S  S14  1  0.408  0.501  0.274  1.0
  S  S15  1  0.408  0.001  0.226  1.0
[/CIF]
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