The material described by Rb4MgV2(CuS4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(2) atoms. In the third Rb site, Rb(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent S(2), two equivalent S(3), and four equivalent S(4) atoms. In the fourth Rb site, Rb(4) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Rb(3), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. In the second V site, V(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Rb(2), one Rb(4), two equivalent Rb(1), one V(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(2), one Mg(1), one V(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(4), one V(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to one Rb(2), one Rb(4), two equivalent Rb(3), one Mg(1), one V(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4MgV2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   7.305
_cell_length_c   12.161
_cell_angle_alpha   84.582
_cell_angle_beta   76.482
_cell_angle_gamma   66.121
_symmetry_Int_Tables_number   1
_cell_volume   448.972
_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  0.052  0.250  0.896  1.0
  Rb  Rb1  1  0.694  0.250  0.613  1.0
  Rb  Rb2  1  0.322  0.750  0.356  1.0
  Rb  Rb3  1  0.949  0.750  0.102  1.0
  Mg  Mg4  1  0.750  0.750  0.501  1.0
  V  V5  1  0.871  0.250  0.258  1.0
  V  V6  1  0.126  0.750  0.749  1.0
  Cu  Cu7  1  0.624  0.750  0.753  1.0
  Cu  Cu8  1  0.370  0.250  0.260  1.0
  S  S9  1  0.403  0.559  0.852  1.0
  S  S10  1  0.330  0.928  0.630  1.0
  S  S11  1  0.041  0.572  0.630  1.0
  S  S12  1  0.745  0.941  0.852  1.0
  S  S13  1  0.254  0.073  0.151  1.0
  S  S14  1  0.694  0.044  0.365  1.0
  S  S15  1  0.941  0.456  0.365  1.0
  S  S16  1  0.595  0.427  0.151  1.0
[/CIF]
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The material described by Rb4MgV2(CuS4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(2) atoms. In the third Rb site, Rb(3) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent S(2), two equivalent S(3), and four equivalent S(4) atoms. In the fourth Rb site, Rb(4) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), and four equivalent S(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Rb(3), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. In the second V site, V(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form VS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent V(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Rb(2), one Rb(4), two equivalent Rb(1), one V(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(2), one Mg(1), one V(2), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(3), two equivalent Rb(4), one V(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to one Rb(2), one Rb(4), two equivalent Rb(3), one Mg(1), one V(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4MgV2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   7.305
_cell_length_c   12.161
_cell_angle_alpha   84.582
_cell_angle_beta   76.482
_cell_angle_gamma   66.121
_symmetry_Int_Tables_number   1
_cell_volume   448.972
_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  0.052  0.250  0.896  1.0
  Rb  Rb1  1  0.694  0.250  0.613  1.0
  Rb  Rb2  1  0.322  0.750  0.356  1.0
  Rb  Rb3  1  0.949  0.750  0.102  1.0
  Mg  Mg4  1  0.750  0.750  0.501  1.0
  V  V5  1  0.871  0.250  0.258  1.0
  V  V6  1  0.126  0.750  0.749  1.0
  Cu  Cu7  1  0.624  0.750  0.753  1.0
  Cu  Cu8  1  0.370  0.250  0.260  1.0
  S  S9  1  0.403  0.559  0.852  1.0
  S  S10  1  0.330  0.928  0.630  1.0
  S  S11  1  0.041  0.572  0.630  1.0
  S  S12  1  0.745  0.941  0.852  1.0
  S  S13  1  0.254  0.073  0.151  1.0
  S  S14  1  0.694  0.044  0.365  1.0
  S  S15  1  0.941  0.456  0.365  1.0
  S  S16  1  0.595  0.427  0.151  1.0
[/CIF]
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