The crystal structure described by Ce4Cu3(SO)4 crystallizes in the tetragonal I-42m space group. Ce(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form edge-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Ce(1), one Cu(1), and two equivalent Cu(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the CIF file [CIF]
data_Ce4Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.158
_cell_length_b   9.158
_cell_length_c   9.158
_cell_angle_alpha   145.146
_cell_angle_beta   145.146
_cell_angle_gamma   50.117
_symmetry_Int_Tables_number   1
_cell_volume   249.594
_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
  Ce  Ce0  1  0.422  0.422  0.499  1.0
  Ce  Ce1  1  0.923  0.923  0.501  1.0
  Ce  Ce2  1  0.578  0.077  0.000  1.0
  Ce  Ce3  1  0.077  0.578  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.667  0.667  0.501  1.0
  S  S8  1  0.166  0.166  0.499  1.0
  S  S9  1  0.333  0.834  0.000  1.0
  S  S10  1  0.834  0.333  0.000  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.750  0.750  0.000  1.0
  O  O13  1  0.750  0.250  0.500  1.0
  O  O14  1  0.250  0.750  0.500  1.0
[/CIF]
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The crystal structure described by Ce4Cu3(SO)4 crystallizes in the tetragonal I-42m space group. Ce(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form edge-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Ce(1), one Cu(1), and two equivalent Cu(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the CIF file [CIF]
data_Ce4Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.158
_cell_length_b   9.158
_cell_length_c   9.158
_cell_angle_alpha   145.146
_cell_angle_beta   145.146
_cell_angle_gamma   50.117
_symmetry_Int_Tables_number   1
_cell_volume   249.594
_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
  Ce  Ce0  1  0.422  0.422  0.499  1.0
  Ce  Ce1  1  0.923  0.923  0.501  1.0
  Ce  Ce2  1  0.578  0.077  0.000  1.0
  Ce  Ce3  1  0.077  0.578  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.667  0.667  0.501  1.0
  S  S8  1  0.166  0.166  0.499  1.0
  S  S9  1  0.333  0.834  0.000  1.0
  S  S10  1  0.834  0.333  0.000  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.750  0.750  0.000  1.0
  O  O13  1  0.750  0.250  0.500  1.0
  O  O14  1  0.250  0.750  0.500  1.0
[/CIF]
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