The crystal structure described by Rb2MgV2(CuS2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(5), two equivalent S(6), and four equivalent S(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), one S(2), and two equivalent S(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one S(2), one S(5), and two equivalent S(4) atoms. In the second V site, V(2) is bonded to one S(3), one S(6), and two equivalent S(1) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(2), one S(5), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Rb(1), one Mg(1), one V(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one V(1), one Cu(3), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Rb(2), one V(2), one Cu(2), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Rb(2), one V(1), one Cu(1), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one V(1), and one Cu(3) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one V(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Rb2MgV2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   7.462
_cell_length_c   9.964
_cell_angle_alpha   90.000
_cell_angle_beta   105.820
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.931
_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
  Rb  Rb0  1  0.573  0.750  0.387  1.0
  Rb  Rb1  1  0.174  0.250  0.637  1.0
  Mg  Mg2  1  0.958  0.750  0.040  1.0
  V  V3  1  0.494  0.750  0.781  1.0
  V  V4  1  0.708  0.250  0.219  1.0
  Cu  Cu5  1  0.607  0.491  0.999  1.0
  Cu  Cu6  1  0.208  0.250  0.213  1.0
  Cu  Cu7  1  0.989  0.750  0.770  1.0
  Cu  Cu8  1  0.607  0.009  0.999  1.0
  S  S9  1  0.944  0.003  0.209  1.0
  S  S10  1  0.363  0.750  0.981  1.0
  S  S11  1  0.379  0.250  0.025  1.0
  S  S12  1  0.743  0.508  0.799  1.0
  S  S13  1  0.171  0.750  0.594  1.0
  S  S14  1  0.743  0.992  0.799  1.0
  S  S15  1  0.561  0.250  0.401  1.0
  S  S16  1  0.944  0.497  0.209  1.0
[/CIF]
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The crystal structure described by Rb2MgV2(CuS2)4 crystallizes in the monoclinic Pm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(5), two equivalent S(6), and four equivalent S(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), one S(2), and two equivalent S(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one S(2), one S(5), and two equivalent S(4) atoms. In the second V site, V(2) is bonded to one S(3), one S(6), and two equivalent S(1) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(2), one S(5), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Rb(1), one Mg(1), one V(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one V(1), one Cu(3), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Rb(2), one V(2), one Cu(2), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Rb(2), one V(1), one Cu(1), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one V(1), and one Cu(3) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one V(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Rb2MgV2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   7.462
_cell_length_c   9.964
_cell_angle_alpha   90.000
_cell_angle_beta   105.820
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.931
_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
  Rb  Rb0  1  0.573  0.750  0.387  1.0
  Rb  Rb1  1  0.174  0.250  0.637  1.0
  Mg  Mg2  1  0.958  0.750  0.040  1.0
  V  V3  1  0.494  0.750  0.781  1.0
  V  V4  1  0.708  0.250  0.219  1.0
  Cu  Cu5  1  0.607  0.491  0.999  1.0
  Cu  Cu6  1  0.208  0.250  0.213  1.0
  Cu  Cu7  1  0.989  0.750  0.770  1.0
  Cu  Cu8  1  0.607  0.009  0.999  1.0
  S  S9  1  0.944  0.003  0.209  1.0
  S  S10  1  0.363  0.750  0.981  1.0
  S  S11  1  0.379  0.250  0.025  1.0
  S  S12  1  0.743  0.508  0.799  1.0
  S  S13  1  0.171  0.750  0.594  1.0
  S  S14  1  0.743  0.992  0.799  1.0
  S  S15  1  0.561  0.250  0.401  1.0
  S  S16  1  0.944  0.497  0.209  1.0
[/CIF]
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