The material described by MgMn4(ZnS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted MgMn4S4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Mn4S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), two equivalent Mn(2), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(2), two equivalent Mn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_MgMn4(ZnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   7.519
_cell_length_c   7.519
_cell_angle_alpha   60.138
_cell_angle_beta   59.905
_cell_angle_gamma   59.905
_symmetry_Int_Tables_number   1
_cell_volume   301.343
_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  0.874  0.876  0.876  1.0
  Mn  Mn1  1  0.016  0.016  0.452  1.0
  Mn  Mn2  1  0.016  0.452  0.016  1.0
  Mn  Mn3  1  0.450  0.016  0.016  1.0
  Mn  Mn4  1  0.017  0.016  0.016  1.0
  Zn  Zn5  1  0.375  0.375  0.375  1.0
  Zn  Zn6  1  0.624  0.626  0.626  1.0
  S  S7  1  0.244  0.244  0.769  1.0
  S  S8  1  0.244  0.769  0.244  1.0
  S  S9  1  0.770  0.243  0.243  1.0
  S  S10  1  0.243  0.243  0.243  1.0
  S  S11  1  0.752  0.751  0.245  1.0
  S  S12  1  0.752  0.245  0.751  1.0
  S  S13  1  0.243  0.753  0.753  1.0
  S  S14  1  0.751  0.753  0.753  1.0
[/CIF]
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The material described by MgMn4(ZnS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted MgMn4S4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Mn4S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), two equivalent Mn(2), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(2), two equivalent Mn(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_MgMn4(ZnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   7.519
_cell_length_c   7.519
_cell_angle_alpha   60.138
_cell_angle_beta   59.905
_cell_angle_gamma   59.905
_symmetry_Int_Tables_number   1
_cell_volume   301.343
_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  0.874  0.876  0.876  1.0
  Mn  Mn1  1  0.016  0.016  0.452  1.0
  Mn  Mn2  1  0.016  0.452  0.016  1.0
  Mn  Mn3  1  0.450  0.016  0.016  1.0
  Mn  Mn4  1  0.017  0.016  0.016  1.0
  Zn  Zn5  1  0.375  0.375  0.375  1.0
  Zn  Zn6  1  0.624  0.626  0.626  1.0
  S  S7  1  0.244  0.244  0.769  1.0
  S  S8  1  0.244  0.769  0.244  1.0
  S  S9  1  0.770  0.243  0.243  1.0
  S  S10  1  0.243  0.243  0.243  1.0
  S  S11  1  0.752  0.751  0.245  1.0
  S  S12  1  0.752  0.245  0.751  1.0
  S  S13  1  0.243  0.753  0.753  1.0
  S  S14  1  0.751  0.753  0.753  1.0
[/CIF]
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