The material structure described by Tb2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent Tb(2)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, edges with three equivalent Tb(2)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and faces with two equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-67°. In the second Tb site, Tb(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TbS6 octahedra that share corners with three equivalent Mn(1)S6 octahedra, corners with four equivalent Tb(1)S7 pentagonal bipyramids, edges with two equivalent Tb(2)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with three equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-53°. Mn(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Tb(2)S6 octahedra, corners with four equivalent Tb(1)S7 pentagonal bipyramids, edges with two equivalent Mn(1)S6 octahedra, edges with three equivalent Tb(2)S6 octahedra, and edges with three equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-53°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tb(1), two equivalent Tb(2), and one Mn(1) atom to form distorted STb4Mn trigonal bipyramids that share corners with two equivalent S(3)Tb3Mn2 square pyramids, corners with six equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(4)Tb3Mn tetrahedra,  an edgeedge with one S(2)Tb3Mn2 square pyramid, edges with three equivalent S(3)Tb3Mn2 square pyramids,  an edgeedge with one S(4)Tb3Mn tetrahedra, and edges with two equivalent S(1)Tb4Mn trigonal bipyramids. In the second S site, S(2) is bonded to one Tb(1), two equivalent Tb(2), and two equivalent Mn(1) atoms to form STb3Mn2 square pyramids that share corners with two equivalent S(3)Tb3Mn2 square pyramids, corners with two equivalent S(4)Tb3Mn tetrahedra, corners with six equivalent S(1)Tb4Mn trigonal bipyramids, edges with two equivalent S(2)Tb3Mn2 square pyramids, edges with three equivalent S(3)Tb3Mn2 square pyramids, edges with two equivalent S(4)Tb3Mn tetrahedra, and  an edgeedge with one S(1)Tb4Mn trigonal bipyramid. In the third S site, S(3) is bonded to one Tb(2), two equivalent Tb(1), and two equivalent Mn(1) atoms to form STb3Mn2 square pyramids that share corners with two equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(4)Tb3Mn tetrahedra, corners with two equivalent S(1)Tb4Mn trigonal bipyramids, edges with two equivalent S(3)Tb3Mn2 square pyramids, edges with three equivalent S(2)Tb3Mn2 square pyramids,  an edgeedge with one S(4)Tb3Mn tetrahedra, and edges with three equivalent S(1)Tb4Mn trigonal bipyramids. In the fourth S site, S(4) is bonded to one Tb(2), two equivalent Tb(1), and one Mn(1) atom to form STb3Mn tetrahedra that share corners with two equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(3)Tb3Mn2 square pyramids, corners with two equivalent S(4)Tb3Mn tetrahedra, corners with five equivalent S(1)Tb4Mn trigonal bipyramids,  an edgeedge with one S(3)Tb3Mn2 square pyramid, edges with two equivalent S(2)Tb3Mn2 square pyramids, and  an edgeedge with one S(1)Tb4Mn trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2MnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   12.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.011
_symmetry_Int_Tables_number   1
_cell_volume   303.435
_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
  Tb  Tb0  1  0.382  0.618  0.785  1.0
  Tb  Tb1  1  0.618  0.382  0.285  1.0
  Tb  Tb2  1  0.138  0.862  0.582  1.0
  Tb  Tb3  1  0.862  0.138  0.082  1.0
  Mn  Mn4  1  0.127  0.873  0.946  1.0
  Mn  Mn5  1  0.873  0.127  0.446  1.0
  S  S6  1  0.791  0.209  0.635  1.0
  S  S7  1  0.209  0.791  0.135  1.0
  S  S8  1  0.489  0.511  0.995  1.0
  S  S9  1  0.511  0.489  0.495  1.0
  S  S10  1  0.761  0.239  0.895  1.0
  S  S11  1  0.239  0.761  0.395  1.0
  S  S12  1  0.038  0.962  0.769  1.0
  S  S13  1  0.962  0.038  0.269  1.0
[/CIF]
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The material structure described by Tb2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent Tb(2)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, edges with three equivalent Tb(2)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and faces with two equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-67°. In the second Tb site, Tb(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TbS6 octahedra that share corners with three equivalent Mn(1)S6 octahedra, corners with four equivalent Tb(1)S7 pentagonal bipyramids, edges with two equivalent Tb(2)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with three equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-53°. Mn(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Tb(2)S6 octahedra, corners with four equivalent Tb(1)S7 pentagonal bipyramids, edges with two equivalent Mn(1)S6 octahedra, edges with three equivalent Tb(2)S6 octahedra, and edges with three equivalent Tb(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-53°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tb(1), two equivalent Tb(2), and one Mn(1) atom to form distorted STb4Mn trigonal bipyramids that share corners with two equivalent S(3)Tb3Mn2 square pyramids, corners with six equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(4)Tb3Mn tetrahedra,  an edgeedge with one S(2)Tb3Mn2 square pyramid, edges with three equivalent S(3)Tb3Mn2 square pyramids,  an edgeedge with one S(4)Tb3Mn tetrahedra, and edges with two equivalent S(1)Tb4Mn trigonal bipyramids. In the second S site, S(2) is bonded to one Tb(1), two equivalent Tb(2), and two equivalent Mn(1) atoms to form STb3Mn2 square pyramids that share corners with two equivalent S(3)Tb3Mn2 square pyramids, corners with two equivalent S(4)Tb3Mn tetrahedra, corners with six equivalent S(1)Tb4Mn trigonal bipyramids, edges with two equivalent S(2)Tb3Mn2 square pyramids, edges with three equivalent S(3)Tb3Mn2 square pyramids, edges with two equivalent S(4)Tb3Mn tetrahedra, and  an edgeedge with one S(1)Tb4Mn trigonal bipyramid. In the third S site, S(3) is bonded to one Tb(2), two equivalent Tb(1), and two equivalent Mn(1) atoms to form STb3Mn2 square pyramids that share corners with two equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(4)Tb3Mn tetrahedra, corners with two equivalent S(1)Tb4Mn trigonal bipyramids, edges with two equivalent S(3)Tb3Mn2 square pyramids, edges with three equivalent S(2)Tb3Mn2 square pyramids,  an edgeedge with one S(4)Tb3Mn tetrahedra, and edges with three equivalent S(1)Tb4Mn trigonal bipyramids. In the fourth S site, S(4) is bonded to one Tb(2), two equivalent Tb(1), and one Mn(1) atom to form STb3Mn tetrahedra that share corners with two equivalent S(2)Tb3Mn2 square pyramids, corners with five equivalent S(3)Tb3Mn2 square pyramids, corners with two equivalent S(4)Tb3Mn tetrahedra, corners with five equivalent S(1)Tb4Mn trigonal bipyramids,  an edgeedge with one S(3)Tb3Mn2 square pyramid, edges with two equivalent S(2)Tb3Mn2 square pyramids, and  an edgeedge with one S(1)Tb4Mn trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2MnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   12.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.011
_symmetry_Int_Tables_number   1
_cell_volume   303.435
_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
  Tb  Tb0  1  0.382  0.618  0.785  1.0
  Tb  Tb1  1  0.618  0.382  0.285  1.0
  Tb  Tb2  1  0.138  0.862  0.582  1.0
  Tb  Tb3  1  0.862  0.138  0.082  1.0
  Mn  Mn4  1  0.127  0.873  0.946  1.0
  Mn  Mn5  1  0.873  0.127  0.446  1.0
  S  S6  1  0.791  0.209  0.635  1.0
  S  S7  1  0.209  0.791  0.135  1.0
  S  S8  1  0.489  0.511  0.995  1.0
  S  S9  1  0.511  0.489  0.495  1.0
  S  S10  1  0.761  0.239  0.895  1.0
  S  S11  1  0.239  0.761  0.395  1.0
  S  S12  1  0.038  0.962  0.769  1.0
  S  S13  1  0.962  0.038  0.269  1.0
[/CIF]
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