The material described by FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. Fe(1) is bonded in a linear geometry to two equivalent S(2) atoms. Zn(1) is bonded in a linear geometry to two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Zn(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Fe(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe(Mo3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   8.934
_cell_angle_alpha   64.028
_cell_angle_beta   64.028
_cell_angle_gamma   64.028
_symmetry_Int_Tables_number   1
_cell_volume   548.864
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.130  0.461  0.322  1.0
  Mo  Mo3  1  0.630  0.960  0.822  1.0
  Mo  Mo4  1  0.322  0.130  0.461  1.0
  Mo  Mo5  1  0.822  0.630  0.960  1.0
  Mo  Mo6  1  0.461  0.322  0.130  1.0
  Mo  Mo7  1  0.960  0.822  0.630  1.0
  Mo  Mo8  1  0.370  0.040  0.178  1.0
  Mo  Mo9  1  0.870  0.539  0.678  1.0
  Mo  Mo10  1  0.178  0.370  0.040  1.0
  Mo  Mo11  1  0.678  0.870  0.539  1.0
  Mo  Mo12  1  0.040  0.178  0.370  1.0
  Mo  Mo13  1  0.539  0.678  0.870  1.0
  S  S14  1  0.392  0.392  0.392  1.0
  S  S15  1  0.893  0.893  0.893  1.0
  S  S16  1  0.107  0.107  0.107  1.0
  S  S17  1  0.608  0.608  0.608  1.0
  S  S18  1  0.253  0.613  0.015  1.0
  S  S19  1  0.756  0.110  0.514  1.0
  S  S20  1  0.015  0.253  0.613  1.0
  S  S21  1  0.514  0.756  0.110  1.0
  S  S22  1  0.613  0.015  0.253  1.0
  S  S23  1  0.110  0.514  0.756  1.0
  S  S24  1  0.244  0.890  0.486  1.0
  S  S25  1  0.747  0.387  0.985  1.0
  S  S26  1  0.486  0.244  0.890  1.0
  S  S27  1  0.985  0.747  0.387  1.0
  S  S28  1  0.890  0.486  0.244  1.0
  S  S29  1  0.387  0.985  0.747  1.0
[/CIF]
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The material described by FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. Fe(1) is bonded in a linear geometry to two equivalent S(2) atoms. Zn(1) is bonded in a linear geometry to two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Zn(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Fe(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2) and three equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe(Mo3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   8.934
_cell_angle_alpha   64.028
_cell_angle_beta   64.028
_cell_angle_gamma   64.028
_symmetry_Int_Tables_number   1
_cell_volume   548.864
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.130  0.461  0.322  1.0
  Mo  Mo3  1  0.630  0.960  0.822  1.0
  Mo  Mo4  1  0.322  0.130  0.461  1.0
  Mo  Mo5  1  0.822  0.630  0.960  1.0
  Mo  Mo6  1  0.461  0.322  0.130  1.0
  Mo  Mo7  1  0.960  0.822  0.630  1.0
  Mo  Mo8  1  0.370  0.040  0.178  1.0
  Mo  Mo9  1  0.870  0.539  0.678  1.0
  Mo  Mo10  1  0.178  0.370  0.040  1.0
  Mo  Mo11  1  0.678  0.870  0.539  1.0
  Mo  Mo12  1  0.040  0.178  0.370  1.0
  Mo  Mo13  1  0.539  0.678  0.870  1.0
  S  S14  1  0.392  0.392  0.392  1.0
  S  S15  1  0.893  0.893  0.893  1.0
  S  S16  1  0.107  0.107  0.107  1.0
  S  S17  1  0.608  0.608  0.608  1.0
  S  S18  1  0.253  0.613  0.015  1.0
  S  S19  1  0.756  0.110  0.514  1.0
  S  S20  1  0.015  0.253  0.613  1.0
  S  S21  1  0.514  0.756  0.110  1.0
  S  S22  1  0.613  0.015  0.253  1.0
  S  S23  1  0.110  0.514  0.756  1.0
  S  S24  1  0.244  0.890  0.486  1.0
  S  S25  1  0.747  0.387  0.985  1.0
  S  S26  1  0.486  0.244  0.890  1.0
  S  S27  1  0.985  0.747  0.387  1.0
  S  S28  1  0.890  0.486  0.244  1.0
  S  S29  1  0.387  0.985  0.747  1.0
[/CIF]
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