The crystal structure described by Rb4MgTi2(CuS2)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a body-centered cubic geometry to four equivalent S(4) and four equivalent S(5) atoms. In the second Rb site, Rb(2) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the third Rb site, Rb(3) is bonded in a body-centered cubic geometry to four equivalent S(4) and four equivalent S(5) atoms. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Ti(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form distorted TiS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(3), one S(6), and two equivalent S(4) atoms to form TiS4 tetrahedra that share edges with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(5) atoms. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Ti(2)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Rb(2), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Rb(2), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to four equivalent Rb(2), one Ti(2), and two equivalent Cu(2) atoms. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), one Ti(2), and two equivalent Cu(2) atoms. In the fifth S site, S(5) is bonded in a 8-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the sixth S site, S(6) is bonded in a 7-coordinate geometry to four equivalent Rb(2), one Ti(2), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4MgTi2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.668
_cell_length_c   13.690
_cell_angle_alpha   89.940
_cell_angle_beta   89.940
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   439.879
_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  0.764  0.764  0.013  1.0
  Rb  Rb1  1  0.251  0.762  0.495  1.0
  Rb  Rb2  1  0.762  0.251  0.495  1.0
  Rb  Rb3  1  0.252  0.252  0.015  1.0
  Mg  Mg4  1  0.015  0.015  0.754  1.0
  Ti  Ti5  1  0.502  0.502  0.756  1.0
  Ti  Ti6  1  0.506  0.506  0.255  1.0
  Cu  Cu7  1  0.006  0.512  0.758  1.0
  Cu  Cu8  1  0.512  0.006  0.758  1.0
  Cu  Cu9  1  0.006  0.507  0.254  1.0
  Cu  Cu10  1  0.507  0.006  0.254  1.0
  S  S11  1  0.756  0.756  0.657  1.0
  S  S12  1  0.262  0.262  0.649  1.0
  S  S13  1  0.743  0.743  0.348  1.0
  S  S14  1  0.744  0.269  0.161  1.0
  S  S15  1  0.265  0.763  0.857  1.0
  S  S16  1  0.268  0.268  0.348  1.0
  S  S17  1  0.269  0.744  0.161  1.0
  S  S18  1  0.763  0.265  0.857  1.0
[/CIF]
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The crystal structure described by Rb4MgTi2(CuS2)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a body-centered cubic geometry to four equivalent S(4) and four equivalent S(5) atoms. In the second Rb site, Rb(2) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the third Rb site, Rb(3) is bonded in a body-centered cubic geometry to four equivalent S(4) and four equivalent S(5) atoms. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Ti(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form distorted TiS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(3), one S(6), and two equivalent S(4) atoms to form TiS4 tetrahedra that share edges with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(5) atoms. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Ti(2)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Rb(2), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Rb(2), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to four equivalent Rb(2), one Ti(2), and two equivalent Cu(2) atoms. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), one Ti(2), and two equivalent Cu(2) atoms. In the fifth S site, S(5) is bonded in a 8-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), one Mg(1), one Ti(1), and two equivalent Cu(1) atoms. In the sixth S site, S(6) is bonded in a 7-coordinate geometry to four equivalent Rb(2), one Ti(2), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb4MgTi2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.668
_cell_length_c   13.690
_cell_angle_alpha   89.940
_cell_angle_beta   89.940
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   439.879
_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  0.764  0.764  0.013  1.0
  Rb  Rb1  1  0.251  0.762  0.495  1.0
  Rb  Rb2  1  0.762  0.251  0.495  1.0
  Rb  Rb3  1  0.252  0.252  0.015  1.0
  Mg  Mg4  1  0.015  0.015  0.754  1.0
  Ti  Ti5  1  0.502  0.502  0.756  1.0
  Ti  Ti6  1  0.506  0.506  0.255  1.0
  Cu  Cu7  1  0.006  0.512  0.758  1.0
  Cu  Cu8  1  0.512  0.006  0.758  1.0
  Cu  Cu9  1  0.006  0.507  0.254  1.0
  Cu  Cu10  1  0.507  0.006  0.254  1.0
  S  S11  1  0.756  0.756  0.657  1.0
  S  S12  1  0.262  0.262  0.649  1.0
  S  S13  1  0.743  0.743  0.348  1.0
  S  S14  1  0.744  0.269  0.161  1.0
  S  S15  1  0.265  0.763  0.857  1.0
  S  S16  1  0.268  0.268  0.348  1.0
  S  S17  1  0.269  0.744  0.161  1.0
  S  S18  1  0.763  0.265  0.857  1.0
[/CIF]
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