The compound described by MgCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. S(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one Cu(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 Mg(1), one Cu(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(1), and one S(1) atom. is represented by the CIF card [CIF]
data_MgCu2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.288
_cell_length_b   7.664
_cell_length_c   6.994
_cell_angle_alpha   90.000
_cell_angle_beta   88.031
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.905
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.225  0.815  0.584  1.0
  Cu  Cu3  1  0.775  0.185  0.416  1.0
  Cu  Cu4  1  0.275  0.315  0.916  1.0
  Cu  Cu5  1  0.725  0.685  0.084  1.0
  S  S6  1  0.264  0.127  0.350  1.0
  S  S7  1  0.736  0.873  0.650  1.0
  S  S8  1  0.236  0.627  0.150  1.0
  S  S9  1  0.764  0.373  0.850  1.0
  O  O10  1  0.709  0.517  0.266  1.0
  O  O11  1  0.291  0.483  0.734  1.0
  O  O12  1  0.791  0.017  0.234  1.0
  O  O13  1  0.209  0.983  0.766  1.0
  O  O14  1  0.420  0.732  0.061  1.0
  O  O15  1  0.580  0.268  0.939  1.0
  O  O16  1  0.080  0.232  0.439  1.0
  O  O17  1  0.920  0.768  0.561  1.0
  O  O18  1  0.258  0.635  0.370  1.0
  O  O19  1  0.742  0.365  0.630  1.0
  O  O20  1  0.242  0.135  0.130  1.0
  O  O21  1  0.758  0.865  0.870  1.0
  O  O22  1  0.044  0.745  0.105  1.0
  O  O23  1  0.956  0.255  0.895  1.0
  O  O24  1  0.456  0.245  0.395  1.0
  O  O25  1  0.544  0.755  0.605  1.0
[/CIF]
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The compound described by MgCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. S(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one Cu(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 Mg(1), one Cu(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(1), and one S(1) atom. is represented by the CIF card [CIF]
data_MgCu2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.288
_cell_length_b   7.664
_cell_length_c   6.994
_cell_angle_alpha   90.000
_cell_angle_beta   88.031
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.905
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.225  0.815  0.584  1.0
  Cu  Cu3  1  0.775  0.185  0.416  1.0
  Cu  Cu4  1  0.275  0.315  0.916  1.0
  Cu  Cu5  1  0.725  0.685  0.084  1.0
  S  S6  1  0.264  0.127  0.350  1.0
  S  S7  1  0.736  0.873  0.650  1.0
  S  S8  1  0.236  0.627  0.150  1.0
  S  S9  1  0.764  0.373  0.850  1.0
  O  O10  1  0.709  0.517  0.266  1.0
  O  O11  1  0.291  0.483  0.734  1.0
  O  O12  1  0.791  0.017  0.234  1.0
  O  O13  1  0.209  0.983  0.766  1.0
  O  O14  1  0.420  0.732  0.061  1.0
  O  O15  1  0.580  0.268  0.939  1.0
  O  O16  1  0.080  0.232  0.439  1.0
  O  O17  1  0.920  0.768  0.561  1.0
  O  O18  1  0.258  0.635  0.370  1.0
  O  O19  1  0.742  0.365  0.630  1.0
  O  O20  1  0.242  0.135  0.130  1.0
  O  O21  1  0.758  0.865  0.870  1.0
  O  O22  1  0.044  0.745  0.105  1.0
  O  O23  1  0.956  0.255  0.895  1.0
  O  O24  1  0.456  0.245  0.395  1.0
  O  O25  1  0.544  0.755  0.605  1.0
[/CIF]
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