The structure described by K2Mg(FeS2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(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 K site, K(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 K(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 K(1), two equivalent K(2), one Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_K2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   6.786
_cell_length_c   6.786
_cell_angle_alpha   116.544
_cell_angle_beta   102.784
_cell_angle_gamma   102.784
_symmetry_Int_Tables_number   1
_cell_volume   197.387
_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
  K  K0  1  0.750  0.586  0.414  1.0
  K  K1  1  0.250  0.355  0.645  1.0
  Mg  Mg2  1  0.250  0.751  0.249  1.0
  Fe  Fe3  1  0.250  0.010  0.990  1.0
  Fe  Fe4  1  0.750  0.012  0.988  1.0
  S  S5  1  0.388  0.919  0.690  1.0
  S  S6  1  0.112  0.310  0.081  1.0
  S  S7  1  0.894  0.719  0.931  1.0
  S  S8  1  0.606  0.069  0.281  1.0
[/CIF]
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The structure described by K2Mg(FeS2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(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 K site, K(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 K(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 K(1), two equivalent K(2), one Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_K2Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   6.786
_cell_length_c   6.786
_cell_angle_alpha   116.544
_cell_angle_beta   102.784
_cell_angle_gamma   102.784
_symmetry_Int_Tables_number   1
_cell_volume   197.387
_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
  K  K0  1  0.750  0.586  0.414  1.0
  K  K1  1  0.250  0.355  0.645  1.0
  Mg  Mg2  1  0.250  0.751  0.249  1.0
  Fe  Fe3  1  0.250  0.010  0.990  1.0
  Fe  Fe4  1  0.750  0.012  0.988  1.0
  S  S5  1  0.388  0.919  0.690  1.0
  S  S6  1  0.112  0.310  0.081  1.0
  S  S7  1  0.894  0.719  0.931  1.0
  S  S8  1  0.606  0.069  0.281  1.0
[/CIF]
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