The structure described by MgNi4(AsS)4 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 11-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent As(1), one S(2), and three equivalent S(1) atoms. 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 As(2), two equivalent As(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 As(1), and three equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(2), two equivalent Ni(1), and one S(1) atom. In the second As site, As(2) is bonded to three equivalent Ni(1) and one S(2) atom to form AsNi3S trigonal pyramids that share corners with six equivalent S(1)MgNi3As tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one As(1) atom to form distorted SMgNi3As tetrahedra that share corners with six equivalent S(1)MgNi3As tetrahedra and corners with two equivalent As(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), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi4(AsS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   89.109
_cell_angle_beta   89.109
_cell_angle_gamma   89.109
_symmetry_Int_Tables_number   1
_cell_volume   209.420
_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  0.208  0.208  0.208  1.0
  Ni  Ni1  1  0.484  0.524  0.003  1.0
  Ni  Ni2  1  0.524  0.003  0.484  1.0
  Ni  Ni3  1  0.973  0.973  0.973  1.0
  Ni  Ni4  1  0.003  0.484  0.524  1.0
  As  As5  1  0.391  0.106  0.841  1.0
  As  As6  1  0.841  0.391  0.106  1.0
  As  As7  1  0.642  0.642  0.642  1.0
  As  As8  1  0.106  0.841  0.391  1.0
  S  S9  1  0.606  0.895  0.106  1.0
  S  S10  1  0.106  0.606  0.895  1.0
  S  S11  1  0.895  0.106  0.606  1.0
  S  S12  1  0.423  0.423  0.423  1.0
[/CIF]
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The structure described by MgNi4(AsS)4 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 11-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent As(1), one S(2), and three equivalent S(1) atoms. 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 As(2), two equivalent As(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 As(1), and three equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(2), two equivalent Ni(1), and one S(1) atom. In the second As site, As(2) is bonded to three equivalent Ni(1) and one S(2) atom to form AsNi3S trigonal pyramids that share corners with six equivalent S(1)MgNi3As tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one As(1) atom to form distorted SMgNi3As tetrahedra that share corners with six equivalent S(1)MgNi3As tetrahedra and corners with two equivalent As(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), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi4(AsS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   89.109
_cell_angle_beta   89.109
_cell_angle_gamma   89.109
_symmetry_Int_Tables_number   1
_cell_volume   209.420
_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  0.208  0.208  0.208  1.0
  Ni  Ni1  1  0.484  0.524  0.003  1.0
  Ni  Ni2  1  0.524  0.003  0.484  1.0
  Ni  Ni3  1  0.973  0.973  0.973  1.0
  Ni  Ni4  1  0.003  0.484  0.524  1.0
  As  As5  1  0.391  0.106  0.841  1.0
  As  As6  1  0.841  0.391  0.106  1.0
  As  As7  1  0.642  0.642  0.642  1.0
  As  As8  1  0.106  0.841  0.391  1.0
  S  S9  1  0.606  0.895  0.106  1.0
  S  S10  1  0.106  0.606  0.895  1.0
  S  S11  1  0.895  0.106  0.606  1.0
  S  S12  1  0.423  0.423  0.423  1.0
[/CIF]
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