The material described by MgFeCu2SnS4 crystallizes in the orthorhombic P222 space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, edges with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(2)S4 tetrahedra. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Mg(1), one Fe(1), one Cu(1), one Cu(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SMgFeCu2Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_MgFeCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.845
_cell_length_c   5.786
_cell_angle_alpha   90.003
_cell_angle_beta   90.000
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   195.525
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Sn  Sn4  1  1.000  1.000  0.000  1.0
  S  S5  1  0.270  0.270  0.259  1.0
  S  S6  1  0.270  0.730  0.741  1.0
  S  S7  1  0.730  0.270  0.741  1.0
  S  S8  1  0.730  0.730  0.259  1.0
[/CIF]
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The material described by MgFeCu2SnS4 crystallizes in the orthorhombic P222 space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, edges with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(2)S4 tetrahedra. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Sn(1)S4 tetrahedra, and edges with two equivalent Mg(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Mg(1), one Fe(1), one Cu(1), one Cu(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SMgFeCu2Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_MgFeCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.845
_cell_length_c   5.786
_cell_angle_alpha   90.003
_cell_angle_beta   90.000
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   195.525
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Sn  Sn4  1  1.000  1.000  0.000  1.0
  S  S5  1  0.270  0.270  0.259  1.0
  S  S6  1  0.270  0.730  0.741  1.0
  S  S7  1  0.730  0.270  0.741  1.0
  S  S8  1  0.730  0.730  0.259  1.0
[/CIF]
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