The material described by MgNi4(SbS)4 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 1-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent Sb(1), and one S(2) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Mg(1), one Sb(2), two equivalent Sb(1), one S(2), and two equivalent S(1) atoms. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Sb(1), and three equivalent S(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Mg(1), one Ni(2), two equivalent Ni(1), one S(1), and one S(2) atom. In the second Sb site, Sb(2) is bonded to three equivalent Ni(1) and one S(2) atom to form distorted SbNi3S trigonal pyramids that share corners with six equivalent S(1)Ni3Sb tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ni(2), two equivalent Ni(1), and one Sb(1) atom to form distorted SNi3Sb tetrahedra that share corners with four equivalent S(1)Ni3Sb tetrahedra and corners with two equivalent Sb(2)Ni3S trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Ni(1), one Sb(2), and three equivalent Sb(1) atoms. is represented by the CIF file [CIF]
data_MgNi4(SbS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.166
_cell_angle_alpha   89.626
_cell_angle_beta   90.374
_cell_angle_gamma   90.374
_symmetry_Int_Tables_number   1
_cell_volume   234.372
_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  0.291  0.709  0.209  1.0
  Ni  Ni1  1  0.488  0.961  0.537  1.0
  Ni  Ni2  1  0.963  0.512  0.461  1.0
  Ni  Ni3  1  0.529  0.471  0.971  1.0
  Ni  Ni4  1  0.039  0.037  0.012  1.0
  Sb  Sb5  1  0.121  0.618  0.819  1.0
  Sb  Sb6  1  0.681  0.879  0.118  1.0
  Sb  Sb7  1  0.845  0.155  0.655  1.0
  Sb  Sb8  1  0.382  0.319  0.379  1.0
  S  S9  1  0.888  0.397  0.109  1.0
  S  S10  1  0.391  0.112  0.897  1.0
  S  S11  1  0.080  0.920  0.420  1.0
  S  S12  1  0.603  0.609  0.612  1.0
[/CIF]
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The material described by MgNi4(SbS)4 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 1-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent Sb(1), and one S(2) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Mg(1), one Sb(2), two equivalent Sb(1), one S(2), and two equivalent S(1) atoms. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Sb(1), and three equivalent S(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Mg(1), one Ni(2), two equivalent Ni(1), one S(1), and one S(2) atom. In the second Sb site, Sb(2) is bonded to three equivalent Ni(1) and one S(2) atom to form distorted SbNi3S trigonal pyramids that share corners with six equivalent S(1)Ni3Sb tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ni(2), two equivalent Ni(1), and one Sb(1) atom to form distorted SNi3Sb tetrahedra that share corners with four equivalent S(1)Ni3Sb tetrahedra and corners with two equivalent Sb(2)Ni3S trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Ni(1), one Sb(2), and three equivalent Sb(1) atoms. is represented by the CIF file [CIF]
data_MgNi4(SbS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.166
_cell_angle_alpha   89.626
_cell_angle_beta   90.374
_cell_angle_gamma   90.374
_symmetry_Int_Tables_number   1
_cell_volume   234.372
_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  0.291  0.709  0.209  1.0
  Ni  Ni1  1  0.488  0.961  0.537  1.0
  Ni  Ni2  1  0.963  0.512  0.461  1.0
  Ni  Ni3  1  0.529  0.471  0.971  1.0
  Ni  Ni4  1  0.039  0.037  0.012  1.0
  Sb  Sb5  1  0.121  0.618  0.819  1.0
  Sb  Sb6  1  0.681  0.879  0.118  1.0
  Sb  Sb7  1  0.845  0.155  0.655  1.0
  Sb  Sb8  1  0.382  0.319  0.379  1.0
  S  S9  1  0.888  0.397  0.109  1.0
  S  S10  1  0.391  0.112  0.897  1.0
  S  S11  1  0.080  0.920  0.420  1.0
  S  S12  1  0.603  0.609  0.612  1.0
[/CIF]
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