data_MgTiNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   7.2
_cell_angle_alpha   120.93
_cell_angle_beta   119.5
_cell_angle_gamma   89.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNiS4
_chemical_formula_sum   'Mg2 Ti2 Ni2 S8'
_cell_volume   262.83
_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  0.0  0.81  0.34  1.0
  Mg  Mg1  1  0.55  0.81  0.76  1.0
  Ti  Ti2  1  0.77  0.81  0.55  1.0
  Ti  Ti3  1  0.23  0.81  0.55  1.0
  Ni  Ni4  1  0.0  0.63  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.55  0.49  0.67  1.0
  S  S7  1  0.02  0.19  0.22  1.0
  S  S8  1  0.53  0.81  0.11  1.0
  S  S9  1  0.0  0.49  0.43  1.0
  S  S10  1  0.02  0.81  1.0  1.0
  S  S11  1  0.55  0.14  0.67  1.0
  S  S12  1  0.0  0.14  0.43  1.0
  S  S13  1  0.53  0.44  0.89  1.0

data_MgTiNiS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.1
_cell_length_b   7.2
_cell_length_c   7.2
_cell_angle_alpha   60.5
_cell_angle_beta   60.47
_cell_angle_gamma   60.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNiS4
_chemical_formula_sum   'Mg2 Ti2 Ni2 S8'
_cell_volume   262.83
_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  0.81  0.0  0.53  1.0
  Mg  Mg1  1  0.81  0.45  0.95  1.0
  Ti  Ti2  1  0.81  0.23  0.74  1.0
  Ti  Ti3  1  0.81  0.77  0.74  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.63  -0.0  0.37  1.0
  S  S6  1  0.14  0.45  0.54  1.0
  S  S7  1  0.14  0.0  0.3  1.0
  S  S8  1  0.19  0.98  0.03  1.0
  S  S9  1  0.44  0.47  0.45  1.0
  S  S10  1  0.49  0.0  0.94  1.0
  S  S11  1  0.49  0.45  0.18  1.0
  S  S12  1  0.81  0.47  0.3  1.0
  S  S13  1  0.81  0.98  0.18  1.0

Mg Mg Ti Ti Ni Ni S S S S S S S S
Mg Mg Ti Ti Ni Ni S S S S S S S S 0 3 o o o 0 2 - o o 0 8 - o o 0 12 o + o 1 3 o o o 1 6 o o o 1 2 o o o 1 8 o o + 2 8 o o o 2 11 o + o 2 9 + o o 2 5 + + + 2 10 + o o 3 9 o o o 4 10 o o - 5 7 o o o 5 10 o - - 6 13 o o o 6 8 o o + 7 9 o o o 7 12 o o o 8 13 o o - 8 12 + + o 11 13 o o o 
MgTiNiS4 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), one Ni(1), one S(3), one S(7), and one S(8) atom. The Mg(1)-Ti(1) bond length is 2.71 Å. The Mg(1)-Ti(2) bond length is 1.58 Å. The Mg(1)-Ni(1) bond length is 2.12 Å. The Mg(1)-S(3) bond length is 2.92 Å. The Mg(1)-S(7) bond length is 2.07 Å. The Mg(1)-S(8) bond length is 3.08 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one S(1), one S(3), and one S(6) atom. The Mg(2)-Ti(1) bond length is 2.71 Å. The Mg(2)-Ti(2) bond length is 2.05 Å. The Mg(2)-S(1) bond length is 2.07 Å. The Mg(2)-S(3) bond length is 2.55 Å. The Mg(2)-S(6) bond length is 2.70 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Ni(2), one S(3), one S(4), one S(5), and one S(6) atom. The Ti(1)-Ni(2) bond length is 2.29 Å. The Ti(1)-S(3) bond length is 2.78 Å. The Ti(1)-S(4) bond length is 2.84 Å. The Ti(1)-S(5) bond length is 2.78 Å. The Ti(1)-S(6) bond length is 2.84 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(2), one S(4), and one S(6) atom. The Ti(2)-S(4) bond length is 2.32 Å. The Ti(2)-S(6) bond length is 2.75 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Mg(1) and one S(5) atom. The Ni(1)-S(5) bond length is 1.36 Å. In the second Ni site, Ni(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1), one S(2), and one S(5) atom. The Ni(2)-S(2) bond length is 1.39 Å. The Ni(2)-S(5) bond length is 1.34 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Mg(2) and one S(8) atom. The S(1)-S(8) bond length is 1.82 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ni(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(2), one Ti(1), and one S(8) atom. The S(3)-S(8) bond length is 2.32 Å. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Ti(1) and one Ti(2) atom. In the fifth S site, S(5) is bonded in a linear geometry to one Ti(1), one Ni(1), and one Ni(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), one Ti(1), one Ti(2), and one S(8) atom. The S(6)-S(8) bond length is 1.97 Å. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Mg(1) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Mg(1), one S(1), one S(3), and one S(6) atom.