The crystal structure described by Cs2Mg(FeS2)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted see-saw-like geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(2), one S(1), one S(2), and one S(4) atom. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(2), one Mg(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(2), one Mg(1), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and two equivalent Fe(1) atoms to form distorted corner-sharing SCs4MgFe2 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Cs2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.234
_cell_length_b   7.285
_cell_length_c   7.383
_cell_angle_alpha   119.449
_cell_angle_beta   115.008
_cell_angle_gamma   89.969
_symmetry_Int_Tables_number   1
_cell_volume   255.292
_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  0.322  0.321  0.643  1.0
  Cs  Cs1  1  0.715  0.718  0.430  1.0
  Mg  Mg2  1  0.117  0.615  0.235  1.0
  Fe  Fe3  1  0.268  0.003  0.007  1.0
  Fe  Fe4  1  0.739  0.003  0.007  1.0
  S  S5  1  0.997  0.230  0.995  1.0
  S  S6  1  0.999  0.766  0.999  1.0
  S  S7  1  0.658  0.159  0.316  1.0
  S  S8  1  0.336  0.834  0.672  1.0
[/CIF]
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The crystal structure described by Cs2Mg(FeS2)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted see-saw-like geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms. Mg(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(2), one S(1), one S(2), and one S(4) atom. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(2), one Mg(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cs(2), one Mg(1), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and two equivalent Fe(1) atoms to form distorted corner-sharing SCs4MgFe2 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Cs2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.234
_cell_length_b   7.285
_cell_length_c   7.383
_cell_angle_alpha   119.449
_cell_angle_beta   115.008
_cell_angle_gamma   89.969
_symmetry_Int_Tables_number   1
_cell_volume   255.292
_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  0.322  0.321  0.643  1.0
  Cs  Cs1  1  0.715  0.718  0.430  1.0
  Mg  Mg2  1  0.117  0.615  0.235  1.0
  Fe  Fe3  1  0.268  0.003  0.007  1.0
  Fe  Fe4  1  0.739  0.003  0.007  1.0
  S  S5  1  0.997  0.230  0.995  1.0
  S  S6  1  0.999  0.766  0.999  1.0
  S  S7  1  0.658  0.159  0.316  1.0
  S  S8  1  0.336  0.834  0.672  1.0
[/CIF]
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