The material described by MgCo2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Co(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form corner-sharing SMg2Co2 tetrahedra. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to one Mg(1) and three equivalent Co(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Co(1), and one S(3) atom. is represented by the CIF card [CIF]
data_MgCo2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.608
_cell_length_b   6.374
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.886
_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  0.500  0.114  0.000  1.0
  Mg  Mg1  1  0.000  0.886  0.500  1.0
  Co  Co2  1  0.000  0.544  0.851  1.0
  Co  Co3  1  0.500  0.456  0.649  1.0
  Co  Co4  1  0.500  0.456  0.351  1.0
  Co  Co5  1  0.000  0.544  0.149  1.0
  S  S6  1  0.500  0.619  0.500  1.0
  S  S7  1  0.000  0.381  0.000  1.0
  S  S8  1  0.500  0.361  0.808  1.0
  S  S9  1  0.000  0.639  0.692  1.0
  S  S10  1  0.500  0.361  0.192  1.0
  S  S11  1  0.000  0.639  0.308  1.0
  S  S12  1  0.000  0.852  0.081  1.0
  S  S13  1  0.500  0.148  0.419  1.0
  S  S14  1  0.500  0.148  0.581  1.0
  S  S15  1  0.000  0.852  0.919  1.0
[/CIF]
.
The material described by MgCo2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Co(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form corner-sharing SMg2Co2 tetrahedra. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to one Mg(1) and three equivalent Co(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Co(1), and one S(3) atom. is represented by the CIF card [CIF]
data_MgCo2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.608
_cell_length_b   6.374
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.886
_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  0.500  0.114  0.000  1.0
  Mg  Mg1  1  0.000  0.886  0.500  1.0
  Co  Co2  1  0.000  0.544  0.851  1.0
  Co  Co3  1  0.500  0.456  0.649  1.0
  Co  Co4  1  0.500  0.456  0.351  1.0
  Co  Co5  1  0.000  0.544  0.149  1.0
  S  S6  1  0.500  0.619  0.500  1.0
  S  S7  1  0.000  0.381  0.000  1.0
  S  S8  1  0.500  0.361  0.808  1.0
  S  S9  1  0.000  0.639  0.692  1.0
  S  S10  1  0.500  0.361  0.192  1.0
  S  S11  1  0.000  0.639  0.308  1.0
  S  S12  1  0.000  0.852  0.081  1.0
  S  S13  1  0.500  0.148  0.419  1.0
  S  S14  1  0.500  0.148  0.581  1.0
  S  S15  1  0.000  0.852  0.919  1.0
[/CIF]
.