The crystal structure described by Rb2Mg(FeS2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent S(2), and four equivalent S(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Rb(1), two equivalent Rb(2), one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Rb2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   6.874
_cell_length_c   6.874
_cell_angle_alpha   116.536
_cell_angle_beta   102.191
_cell_angle_gamma   102.191
_symmetry_Int_Tables_number   1
_cell_volume   207.000
_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  0.750  0.589  0.411  1.0
  Rb  Rb1  1  0.250  0.356  0.644  1.0
  Mg  Mg2  1  0.250  0.749  0.251  1.0
  Fe  Fe3  1  0.250  0.011  0.989  1.0
  Fe  Fe4  1  0.750  0.012  0.988  1.0
  S  S5  1  0.396  0.922  0.695  1.0
  S  S6  1  0.104  0.305  0.078  1.0
  S  S7  1  0.906  0.729  0.941  1.0
  S  S8  1  0.594  0.059  0.271  1.0
[/CIF]
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The crystal structure described by Rb2Mg(FeS2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent S(2), and four equivalent S(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), one Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Rb(1), two equivalent Rb(2), one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Rb2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   6.874
_cell_length_c   6.874
_cell_angle_alpha   116.536
_cell_angle_beta   102.191
_cell_angle_gamma   102.191
_symmetry_Int_Tables_number   1
_cell_volume   207.000
_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  0.750  0.589  0.411  1.0
  Rb  Rb1  1  0.250  0.356  0.644  1.0
  Mg  Mg2  1  0.250  0.749  0.251  1.0
  Fe  Fe3  1  0.250  0.011  0.989  1.0
  Fe  Fe4  1  0.750  0.012  0.988  1.0
  S  S5  1  0.396  0.922  0.695  1.0
  S  S6  1  0.104  0.305  0.078  1.0
  S  S7  1  0.906  0.729  0.941  1.0
  S  S8  1  0.594  0.059  0.271  1.0
[/CIF]
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