The structure described by Ba6Mg(TiS5)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(4), one S(5), one S(6), one S(7), and one S(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(3), one S(5), one S(6), one S(8), and one S(9) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Mg(1), one S(1), one S(10), one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one S(10), one S(3), one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(10), one S(2), one S(3), one S(4), one S(6), and one S(9) atom. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), one S(6), one S(7), one S(8), and one S(9) atom. Mg(1) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), one S(10), one S(5), one S(7), and one S(8) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted tetrahedral geometry to one S(2), one S(3), one S(6), and one S(7) atom. In the second Ti site, Ti(2) is bonded in a distorted tetrahedral geometry to one S(1), one S(4), one S(5), and one S(8) atom. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(5), one Ba(6), and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(5), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), one Ba(6), and one Ti(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Ba(6), and one Ti(2) atom to form a mixture of distorted corner and face-sharing SBa5Ti octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Mg(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Ti(1) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(6), one Mg(1), and one Ti(1) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(6), one Mg(1), and one Ti(2) atom. In the ninth S site, S(9) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ba(6) atom to form a mixture of corner and face-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Mg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Mg(TiS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.968
_cell_length_b   8.496
_cell_length_c   9.151
_cell_angle_alpha   117.024
_cell_angle_beta   116.948
_cell_angle_gamma   86.368
_symmetry_Int_Tables_number   1
_cell_volume   544.676
_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
  Ba  Ba0  1  0.654  0.168  0.993  1.0
  Ba  Ba1  1  0.834  0.671  0.991  1.0
  Ba  Ba2  1  0.129  0.316  0.972  1.0
  Ba  Ba3  1  0.330  0.815  0.983  1.0
  Ba  Ba4  1  0.852  0.830  0.547  1.0
  Ba  Ba5  1  0.183  0.196  0.427  1.0
  Mg  Mg6  1  0.490  0.549  0.369  1.0
  Ti  Ti7  1  0.741  0.271  0.499  1.0
  Ti  Ti8  1  0.238  0.734  0.478  1.0
  S  S9  1  0.013  0.504  0.305  1.0
  S  S10  1  0.714  0.225  0.713  1.0
  S  S11  1  0.989  0.489  0.686  1.0
  S  S12  1  0.232  0.011  0.708  1.0
  S  S13  1  0.506  0.703  0.683  1.0
  S  S14  1  0.800  0.022  0.292  1.0
  S  S15  1  0.450  0.233  0.272  1.0
  S  S16  1  0.251  0.777  0.260  1.0
  S  S17  1  0.990  0.993  0.984  1.0
  S  S18  1  0.551  0.555  0.138  1.0
[/CIF]
.
The structure described by Ba6Mg(TiS5)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(4), one S(5), one S(6), one S(7), and one S(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(3), one S(5), one S(6), one S(8), and one S(9) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Mg(1), one S(1), one S(10), one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one S(10), one S(3), one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(10), one S(2), one S(3), one S(4), one S(6), and one S(9) atom. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), one S(6), one S(7), one S(8), and one S(9) atom. Mg(1) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), one S(10), one S(5), one S(7), and one S(8) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted tetrahedral geometry to one S(2), one S(3), one S(6), and one S(7) atom. In the second Ti site, Ti(2) is bonded in a distorted tetrahedral geometry to one S(1), one S(4), one S(5), and one S(8) atom. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(5), one Ba(6), and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(5), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), one Ba(6), and one Ti(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(3), one Ba(4), one Ba(5), one Ba(6), and one Ti(2) atom to form a mixture of distorted corner and face-sharing SBa5Ti octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Mg(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Ti(1) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(6), one Mg(1), and one Ti(1) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(6), one Mg(1), and one Ti(2) atom. In the ninth S site, S(9) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ba(6) atom to form a mixture of corner and face-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Mg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Mg(TiS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.968
_cell_length_b   8.496
_cell_length_c   9.151
_cell_angle_alpha   117.024
_cell_angle_beta   116.948
_cell_angle_gamma   86.368
_symmetry_Int_Tables_number   1
_cell_volume   544.676
_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
  Ba  Ba0  1  0.654  0.168  0.993  1.0
  Ba  Ba1  1  0.834  0.671  0.991  1.0
  Ba  Ba2  1  0.129  0.316  0.972  1.0
  Ba  Ba3  1  0.330  0.815  0.983  1.0
  Ba  Ba4  1  0.852  0.830  0.547  1.0
  Ba  Ba5  1  0.183  0.196  0.427  1.0
  Mg  Mg6  1  0.490  0.549  0.369  1.0
  Ti  Ti7  1  0.741  0.271  0.499  1.0
  Ti  Ti8  1  0.238  0.734  0.478  1.0
  S  S9  1  0.013  0.504  0.305  1.0
  S  S10  1  0.714  0.225  0.713  1.0
  S  S11  1  0.989  0.489  0.686  1.0
  S  S12  1  0.232  0.011  0.708  1.0
  S  S13  1  0.506  0.703  0.683  1.0
  S  S14  1  0.800  0.022  0.292  1.0
  S  S15  1  0.450  0.233  0.272  1.0
  S  S16  1  0.251  0.777  0.260  1.0
  S  S17  1  0.990  0.993  0.984  1.0
  S  S18  1  0.551  0.555  0.138  1.0
[/CIF]
.