The compound described by Cs2MgCe2(CuS3)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. Mg(1) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cu(2), one S(1), and four equivalent S(4) atoms. Ce(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted CeS6 octahedra that share corners with two equivalent Ce(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-42°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Ce(1)S6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), one Mg(1), two equivalent Ce(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Ce(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(2), two equivalent Ce(1), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ce(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Cs2Ce2Mg(CuS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   8.695
_cell_length_c   10.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.911
_symmetry_Int_Tables_number   1
_cell_volume   366.156
_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
  Cs  Cs0  1  0.292  0.596  0.750  1.0
  Cs  Cs1  1  0.743  0.488  0.250  1.0
  Ce  Ce2  1  0.996  0.989  0.487  1.0
  Ce  Ce3  1  0.996  0.989  0.013  1.0
  Mg  Mg4  1  0.110  0.211  0.750  1.0
  Cu  Cu5  1  0.466  0.933  0.250  1.0
  Cu  Cu6  1  0.511  0.019  0.750  1.0
  S  S7  1  0.945  0.893  0.750  1.0
  S  S8  1  0.385  0.778  0.070  1.0
  S  S9  1  0.054  0.105  0.250  1.0
  S  S10  1  0.616  0.224  0.910  1.0
  S  S11  1  0.385  0.778  0.430  1.0
  S  S12  1  0.616  0.224  0.590  1.0
[/CIF]
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The compound described by Cs2MgCe2(CuS3)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. Mg(1) is bonded in a 8-coordinate geometry to one Cs(1), two equivalent Cu(2), one S(1), and four equivalent S(4) atoms. Ce(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted CeS6 octahedra that share corners with two equivalent Ce(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-42°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Ce(1)S6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), one Mg(1), two equivalent Ce(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Ce(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(2), two equivalent Ce(1), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ce(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Cs2Ce2Mg(CuS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   8.695
_cell_length_c   10.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.911
_symmetry_Int_Tables_number   1
_cell_volume   366.156
_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
  Cs  Cs0  1  0.292  0.596  0.750  1.0
  Cs  Cs1  1  0.743  0.488  0.250  1.0
  Ce  Ce2  1  0.996  0.989  0.487  1.0
  Ce  Ce3  1  0.996  0.989  0.013  1.0
  Mg  Mg4  1  0.110  0.211  0.750  1.0
  Cu  Cu5  1  0.466  0.933  0.250  1.0
  Cu  Cu6  1  0.511  0.019  0.750  1.0
  S  S7  1  0.945  0.893  0.750  1.0
  S  S8  1  0.385  0.778  0.070  1.0
  S  S9  1  0.054  0.105  0.250  1.0
  S  S10  1  0.616  0.224  0.910  1.0
  S  S11  1  0.385  0.778  0.430  1.0
  S  S12  1  0.616  0.224  0.590  1.0
[/CIF]
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