The material structure described by Ba2Mg(TiS3)2 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to two equivalent Ti(1) and three equivalent S(2) atoms. Ti(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mg(1) atom. is represented by the CIF file [CIF]
data_Ba2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.053
_cell_length_b   7.053
_cell_length_c   7.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   313.997
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Mg  Mg2  1  0.000  0.000  0.250  1.0
  Ti  Ti3  1  0.000  0.000  0.914  1.0
  Ti  Ti4  1  0.000  0.000  0.586  1.0
  S  S5  1  0.835  0.165  0.750  1.0
  S  S6  1  0.636  0.818  0.250  1.0
  S  S7  1  0.182  0.364  0.250  1.0
  S  S8  1  0.835  0.670  0.750  1.0
  S  S9  1  0.182  0.818  0.250  1.0
  S  S10  1  0.330  0.165  0.750  1.0
[/CIF]
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The material structure described by Ba2Mg(TiS3)2 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to two equivalent Ti(1) and three equivalent S(2) atoms. Ti(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mg(1) atom. is represented by the CIF file [CIF]
data_Ba2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.053
_cell_length_b   7.053
_cell_length_c   7.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   313.997
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Mg  Mg2  1  0.000  0.000  0.250  1.0
  Ti  Ti3  1  0.000  0.000  0.914  1.0
  Ti  Ti4  1  0.000  0.000  0.586  1.0
  S  S5  1  0.835  0.165  0.750  1.0
  S  S6  1  0.636  0.818  0.250  1.0
  S  S7  1  0.182  0.364  0.250  1.0
  S  S8  1  0.835  0.670  0.750  1.0
  S  S9  1  0.182  0.818  0.250  1.0
  S  S10  1  0.330  0.165  0.750  1.0
[/CIF]
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