The material structure described by Ba5In4Te4S7 crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted BaS6 pentagonal pyramids that share corners with eight equivalent In(1)Te2S2 tetrahedra and faces with two equivalent Ba(1)S6 pentagonal pyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Te(1), three equivalent Te(2), two equivalent S(3), and two equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Te(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1), one S(1), and one S(2) atom to form distorted InTe2S2 tetrahedra that share corners with four equivalent Ba(1)S6 pentagonal pyramids and corners with three equivalent In(1)Te2S2 tetrahedra. In the second In site, In(2) is bonded to two equivalent Te(2), one S(3), and one S(4) atom to form distorted corner-sharing InTe2S2 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), and two equivalent In(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to three equivalent Ba(2) and two equivalent In(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and two equivalent In(1) atoms to form SBa2In2 tetrahedra that share corners with two equivalent S(1)Ba2In2 tetrahedra, corners with six equivalent S(2)Ba4In trigonal bipyramids, and edges with two equivalent S(2)Ba4In trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(3), and one In(1) atom to form distorted SBa4In trigonal bipyramids that share corners with two equivalent S(3)Ba4In square pyramids, corners with three equivalent S(1)Ba2In2 tetrahedra, corners with two equivalent S(2)Ba4In trigonal bipyramids, corners with two equivalent S(4)Ba4In trigonal bipyramids,  an edgeedge with one S(3)Ba4In square pyramid,  an edgeedge with one S(1)Ba2In2 tetrahedra,  an edgeedge with one S(4)Ba4In trigonal bipyramid, and edges with three equivalent S(2)Ba4In trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one In(2) atom to form a mixture of edge, face, and corner-sharing SBa4In square pyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one In(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa4In trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5In4Te4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.397
_cell_length_b   20.397
_cell_length_c   20.397
_cell_angle_alpha   167.485
_cell_angle_beta   158.898
_cell_angle_gamma   24.607
_symmetry_Int_Tables_number   1
_cell_volume   661.878
_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  0.344  0.500  0.844  1.0
  Ba  Ba1  1  0.179  0.685  0.495  1.0
  Ba  Ba2  1  0.810  0.315  0.495  1.0
  Ba  Ba3  1  0.608  0.614  0.995  1.0
  Ba  Ba4  1  0.381  0.386  0.995  1.0
  In  In5  1  0.906  0.054  0.852  1.0
  In  In6  1  0.798  0.946  0.852  1.0
  In  In7  1  0.673  0.198  0.475  1.0
  In  In8  1  0.277  0.802  0.475  1.0
  Te  Te9  1  0.085  0.589  0.496  1.0
  Te  Te10  1  0.906  0.411  0.496  1.0
  Te  Te11  1  0.654  0.741  0.914  1.0
  Te  Te12  1  0.173  0.259  0.914  1.0
  S  S13  1  0.026  0.000  0.026  1.0
  S  S14  1  0.572  0.053  0.520  1.0
  S  S15  1  0.467  0.947  0.520  1.0
  S  S16  1  0.395  0.153  0.242  1.0
  S  S17  1  0.089  0.847  0.242  1.0
  S  S18  1  0.887  0.158  0.728  1.0
  S  S19  1  0.570  0.842  0.728  1.0
[/CIF]
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The material structure described by Ba5In4Te4S7 crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted BaS6 pentagonal pyramids that share corners with eight equivalent In(1)Te2S2 tetrahedra and faces with two equivalent Ba(1)S6 pentagonal pyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Te(1), three equivalent Te(2), two equivalent S(3), and two equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Te(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1), one S(1), and one S(2) atom to form distorted InTe2S2 tetrahedra that share corners with four equivalent Ba(1)S6 pentagonal pyramids and corners with three equivalent In(1)Te2S2 tetrahedra. In the second In site, In(2) is bonded to two equivalent Te(2), one S(3), and one S(4) atom to form distorted corner-sharing InTe2S2 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), and two equivalent In(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to three equivalent Ba(2) and two equivalent In(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and two equivalent In(1) atoms to form SBa2In2 tetrahedra that share corners with two equivalent S(1)Ba2In2 tetrahedra, corners with six equivalent S(2)Ba4In trigonal bipyramids, and edges with two equivalent S(2)Ba4In trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(3), and one In(1) atom to form distorted SBa4In trigonal bipyramids that share corners with two equivalent S(3)Ba4In square pyramids, corners with three equivalent S(1)Ba2In2 tetrahedra, corners with two equivalent S(2)Ba4In trigonal bipyramids, corners with two equivalent S(4)Ba4In trigonal bipyramids,  an edgeedge with one S(3)Ba4In square pyramid,  an edgeedge with one S(1)Ba2In2 tetrahedra,  an edgeedge with one S(4)Ba4In trigonal bipyramid, and edges with three equivalent S(2)Ba4In trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one In(2) atom to form a mixture of edge, face, and corner-sharing SBa4In square pyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one In(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa4In trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5In4Te4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.397
_cell_length_b   20.397
_cell_length_c   20.397
_cell_angle_alpha   167.485
_cell_angle_beta   158.898
_cell_angle_gamma   24.607
_symmetry_Int_Tables_number   1
_cell_volume   661.878
_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  0.344  0.500  0.844  1.0
  Ba  Ba1  1  0.179  0.685  0.495  1.0
  Ba  Ba2  1  0.810  0.315  0.495  1.0
  Ba  Ba3  1  0.608  0.614  0.995  1.0
  Ba  Ba4  1  0.381  0.386  0.995  1.0
  In  In5  1  0.906  0.054  0.852  1.0
  In  In6  1  0.798  0.946  0.852  1.0
  In  In7  1  0.673  0.198  0.475  1.0
  In  In8  1  0.277  0.802  0.475  1.0
  Te  Te9  1  0.085  0.589  0.496  1.0
  Te  Te10  1  0.906  0.411  0.496  1.0
  Te  Te11  1  0.654  0.741  0.914  1.0
  Te  Te12  1  0.173  0.259  0.914  1.0
  S  S13  1  0.026  0.000  0.026  1.0
  S  S14  1  0.572  0.053  0.520  1.0
  S  S15  1  0.467  0.947  0.520  1.0
  S  S16  1  0.395  0.153  0.242  1.0
  S  S17  1  0.089  0.847  0.242  1.0
  S  S18  1  0.887  0.158  0.728  1.0
  S  S19  1  0.570  0.842  0.728  1.0
[/CIF]
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