The material structure described by MnCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with four equivalent S(1)CuO3 tetrahedra and edges with two equivalent Cu(1)SO3 trigonal pyramids. Cu(1) is bonded to one S(1), one O(2), one O(3), and one O(4) atom to form distorted CuSO3 trigonal pyramids that share corners with three equivalent S(1)CuO3 tetrahedra and  an edgeedge with one Mn(1)O6 octahedra. S(1) is bonded to one Cu(1), one O(2), one O(3), and one O(4) atom to form distorted SCuO3 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with three equivalent Cu(1)SO3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Cu(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnCu2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   7.984
_cell_length_c   7.471
_cell_angle_alpha   90.000
_cell_angle_beta   91.822
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.510
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.250  0.856  0.485  1.0
  Cu  Cu3  1  0.750  0.144  0.515  1.0
  Cu  Cu4  1  0.250  0.356  0.015  1.0
  Cu  Cu5  1  0.750  0.644  0.985  1.0
  S  S6  1  0.238  0.116  0.378  1.0
  S  S7  1  0.762  0.884  0.622  1.0
  S  S8  1  0.262  0.616  0.122  1.0
  S  S9  1  0.738  0.384  0.878  1.0
  O  O10  1  0.695  0.501  0.341  1.0
  O  O11  1  0.305  0.499  0.659  1.0
  O  O12  1  0.805  0.001  0.159  1.0
  O  O13  1  0.195  0.999  0.841  1.0
  O  O14  1  0.456  0.713  0.058  1.0
  O  O15  1  0.544  0.287  0.942  1.0
  O  O16  1  0.044  0.213  0.442  1.0
  O  O17  1  0.956  0.787  0.558  1.0
  O  O18  1  0.267  0.621  0.328  1.0
  O  O19  1  0.733  0.379  0.672  1.0
  O  O20  1  0.233  0.121  0.172  1.0
  O  O21  1  0.767  0.879  0.828  1.0
  O  O22  1  0.054  0.718  0.068  1.0
  O  O23  1  0.946  0.282  0.932  1.0
  O  O24  1  0.446  0.218  0.432  1.0
  O  O25  1  0.554  0.782  0.568  1.0
[/CIF]
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The material structure described by MnCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with four equivalent S(1)CuO3 tetrahedra and edges with two equivalent Cu(1)SO3 trigonal pyramids. Cu(1) is bonded to one S(1), one O(2), one O(3), and one O(4) atom to form distorted CuSO3 trigonal pyramids that share corners with three equivalent S(1)CuO3 tetrahedra and  an edgeedge with one Mn(1)O6 octahedra. S(1) is bonded to one Cu(1), one O(2), one O(3), and one O(4) atom to form distorted SCuO3 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with three equivalent Cu(1)SO3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Cu(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnCu2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   7.984
_cell_length_c   7.471
_cell_angle_alpha   90.000
_cell_angle_beta   91.822
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.510
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.250  0.856  0.485  1.0
  Cu  Cu3  1  0.750  0.144  0.515  1.0
  Cu  Cu4  1  0.250  0.356  0.015  1.0
  Cu  Cu5  1  0.750  0.644  0.985  1.0
  S  S6  1  0.238  0.116  0.378  1.0
  S  S7  1  0.762  0.884  0.622  1.0
  S  S8  1  0.262  0.616  0.122  1.0
  S  S9  1  0.738  0.384  0.878  1.0
  O  O10  1  0.695  0.501  0.341  1.0
  O  O11  1  0.305  0.499  0.659  1.0
  O  O12  1  0.805  0.001  0.159  1.0
  O  O13  1  0.195  0.999  0.841  1.0
  O  O14  1  0.456  0.713  0.058  1.0
  O  O15  1  0.544  0.287  0.942  1.0
  O  O16  1  0.044  0.213  0.442  1.0
  O  O17  1  0.956  0.787  0.558  1.0
  O  O18  1  0.267  0.621  0.328  1.0
  O  O19  1  0.733  0.379  0.672  1.0
  O  O20  1  0.233  0.121  0.172  1.0
  O  O21  1  0.767  0.879  0.828  1.0
  O  O22  1  0.054  0.718  0.068  1.0
  O  O23  1  0.946  0.282  0.932  1.0
  O  O24  1  0.446  0.218  0.432  1.0
  O  O25  1  0.554  0.782  0.568  1.0
[/CIF]
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