The material structure described by Mg2TiGa3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Ga(1) atoms to form distorted SMgTiGa2 trigonal pyramids that share corners with three equivalent S(2)MgGa3 trigonal pyramids, corners with nine equivalent S(1)MgTiGa2 trigonal pyramids,  an edgeedge with one S(2)MgGa3 trigonal pyramid, and edges with two equivalent S(1)MgTiGa2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ga(1) atoms to form distorted SMgGa3 trigonal pyramids that share corners with three equivalent S(2)MgGa3 trigonal pyramids, corners with nine equivalent S(1)MgTiGa2 trigonal pyramids, and edges with three equivalent S(1)MgTiGa2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2TiGa3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.361
_cell_length_b   7.363
_cell_length_c   7.359
_cell_angle_alpha   60.039
_cell_angle_beta   59.966
_cell_angle_gamma   60.020
_symmetry_Int_Tables_number   1
_cell_volume   282.111
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.500  1.0
  Ga  Ga4  1  0.500  0.500  1.000  1.0
  Ga  Ga5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.738  0.742  0.738  1.0
  S  S7  1  0.262  0.258  0.718  1.0
  S  S8  1  0.261  0.717  0.261  1.0
  S  S9  1  0.718  0.258  0.262  1.0
  S  S10  1  0.739  0.283  0.739  1.0
  S  S11  1  0.282  0.742  0.738  1.0
  S  S12  1  0.262  0.258  0.262  1.0
  S  S13  1  0.738  0.742  0.282  1.0
[/CIF]
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The material structure described by Mg2TiGa3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Ga(1) atoms to form distorted SMgTiGa2 trigonal pyramids that share corners with three equivalent S(2)MgGa3 trigonal pyramids, corners with nine equivalent S(1)MgTiGa2 trigonal pyramids,  an edgeedge with one S(2)MgGa3 trigonal pyramid, and edges with two equivalent S(1)MgTiGa2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ga(1) atoms to form distorted SMgGa3 trigonal pyramids that share corners with three equivalent S(2)MgGa3 trigonal pyramids, corners with nine equivalent S(1)MgTiGa2 trigonal pyramids, and edges with three equivalent S(1)MgTiGa2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2TiGa3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.361
_cell_length_b   7.363
_cell_length_c   7.359
_cell_angle_alpha   60.039
_cell_angle_beta   59.966
_cell_angle_gamma   60.020
_symmetry_Int_Tables_number   1
_cell_volume   282.111
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.500  1.0
  Ga  Ga4  1  0.500  0.500  1.000  1.0
  Ga  Ga5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.738  0.742  0.738  1.0
  S  S7  1  0.262  0.258  0.718  1.0
  S  S8  1  0.261  0.717  0.261  1.0
  S  S9  1  0.718  0.258  0.262  1.0
  S  S10  1  0.739  0.283  0.739  1.0
  S  S11  1  0.282  0.742  0.738  1.0
  S  S12  1  0.262  0.258  0.262  1.0
  S  S13  1  0.738  0.742  0.282  1.0
[/CIF]
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