The crystal structure described by Mg2W3FeS8 crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1) and three equivalent S(3) atoms to form MgS4 trigonal pyramids that share corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one S(4) and three equivalent S(2) atoms. W(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(1)S4 trigonal pyramids and edges with four equivalent W(1)S6 octahedra. Fe(1) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(1), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(2) and three equivalent W(1) atoms. is represented by the CIF card [CIF]
data_Mg2FeW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.269
_cell_length_c   7.270
_cell_angle_alpha   57.846
_cell_angle_beta   57.846
_cell_angle_gamma   57.889
_symmetry_Int_Tables_number   1
_cell_volume   258.243
_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
  Mg  Mg0  1  0.907  0.908  0.907  1.0
  Mg  Mg1  1  0.145  0.144  0.144  1.0
  Fe  Fe2  1  0.457  0.456  0.456  1.0
  W  W3  1  0.532  0.532  0.952  1.0
  W  W4  1  0.952  0.532  0.532  1.0
  W  W5  1  0.532  0.952  0.532  1.0
  S  S6  1  0.764  0.764  0.764  1.0
  S  S7  1  0.233  0.233  0.740  1.0
  S  S8  1  0.233  0.739  0.233  1.0
  S  S9  1  0.740  0.232  0.232  1.0
  S  S10  1  0.719  0.294  0.719  1.0
  S  S11  1  0.294  0.719  0.719  1.0
  S  S12  1  0.276  0.276  0.276  1.0
  S  S13  1  0.719  0.719  0.294  1.0
[/CIF]
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The crystal structure described by Mg2W3FeS8 crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1) and three equivalent S(3) atoms to form MgS4 trigonal pyramids that share corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one S(4) and three equivalent S(2) atoms. W(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(1)S4 trigonal pyramids and edges with four equivalent W(1)S6 octahedra. Fe(1) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(1), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(2) and three equivalent W(1) atoms. is represented by the CIF card [CIF]
data_Mg2FeW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.269
_cell_length_c   7.270
_cell_angle_alpha   57.846
_cell_angle_beta   57.846
_cell_angle_gamma   57.889
_symmetry_Int_Tables_number   1
_cell_volume   258.243
_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
  Mg  Mg0  1  0.907  0.908  0.907  1.0
  Mg  Mg1  1  0.145  0.144  0.144  1.0
  Fe  Fe2  1  0.457  0.456  0.456  1.0
  W  W3  1  0.532  0.532  0.952  1.0
  W  W4  1  0.952  0.532  0.532  1.0
  W  W5  1  0.532  0.952  0.532  1.0
  S  S6  1  0.764  0.764  0.764  1.0
  S  S7  1  0.233  0.233  0.740  1.0
  S  S8  1  0.233  0.739  0.233  1.0
  S  S9  1  0.740  0.232  0.232  1.0
  S  S10  1  0.719  0.294  0.719  1.0
  S  S11  1  0.294  0.719  0.719  1.0
  S  S12  1  0.276  0.276  0.276  1.0
  S  S13  1  0.719  0.719  0.294  1.0
[/CIF]
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