The material described by La4Cu4Se3SO4 crystallizes in the tetragonal P4mm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent Se(2), two equivalent S(1), and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(1) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(1) atoms. Cu(1) is bonded to one Se(2), two equivalent Se(1), and one S(1) atom to form a mixture of corner and edge-sharing CuSe3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(3), and four equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. S(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. O(1) is bonded to one La(2), one La(3), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. is represented by the CIF card [CIF]
data_La4Cu4Se3SO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.744
_cell_length_b   5.744
_cell_length_c   8.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.763
_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
  La  La0  1  0.000  0.500  0.857  1.0
  La  La1  1  0.500  0.000  0.857  1.0
  La  La2  1  0.500  0.500  0.141  1.0
  La  La3  1  0.000  0.000  0.142  1.0
  Cu  Cu4  1  0.752  0.752  0.502  1.0
  Cu  Cu5  1  0.248  0.248  0.502  1.0
  Cu  Cu6  1  0.752  0.248  0.502  1.0
  Cu  Cu7  1  0.248  0.752  0.502  1.0
  Se  Se8  1  0.000  0.500  0.329  1.0
  Se  Se9  1  0.500  0.000  0.329  1.0
  Se  Se10  1  0.500  0.500  0.670  1.0
  S  S11  1  0.000  0.000  0.654  1.0
  O  O12  1  0.750  0.750  0.999  1.0
  O  O13  1  0.250  0.250  0.999  1.0
  O  O14  1  0.750  0.250  0.999  1.0
  O  O15  1  0.250  0.750  0.999  1.0
[/CIF]
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The material described by La4Cu4Se3SO4 crystallizes in the tetragonal P4mm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent Se(2), two equivalent S(1), and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(1) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(1) atoms. Cu(1) is bonded to one Se(2), two equivalent Se(1), and one S(1) atom to form a mixture of corner and edge-sharing CuSe3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(3), and four equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. S(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. O(1) is bonded to one La(2), one La(3), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. is represented by the CIF card [CIF]
data_La4Cu4Se3SO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.744
_cell_length_b   5.744
_cell_length_c   8.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.763
_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
  La  La0  1  0.000  0.500  0.857  1.0
  La  La1  1  0.500  0.000  0.857  1.0
  La  La2  1  0.500  0.500  0.141  1.0
  La  La3  1  0.000  0.000  0.142  1.0
  Cu  Cu4  1  0.752  0.752  0.502  1.0
  Cu  Cu5  1  0.248  0.248  0.502  1.0
  Cu  Cu6  1  0.752  0.248  0.502  1.0
  Cu  Cu7  1  0.248  0.752  0.502  1.0
  Se  Se8  1  0.000  0.500  0.329  1.0
  Se  Se9  1  0.500  0.000  0.329  1.0
  Se  Se10  1  0.500  0.500  0.670  1.0
  S  S11  1  0.000  0.000  0.654  1.0
  O  O12  1  0.750  0.750  0.999  1.0
  O  O13  1  0.250  0.250  0.999  1.0
  O  O14  1  0.750  0.250  0.999  1.0
  O  O15  1  0.250  0.750  0.999  1.0
[/CIF]
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