The crystal structure described by Cs3TaS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. Ta(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cs(2), four equivalent Cs(1), and one Ta(1) atom to form distorted edge-sharing SCs5Ta octahedra. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one Ta(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3TaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.027
_cell_length_b   10.100
_cell_length_c   11.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1183.546
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.950  0.710  0.959  1.0
  Cs  Cs1  1  0.450  0.790  0.959  1.0
  Cs  Cs2  1  0.550  0.210  0.459  1.0
  Cs  Cs3  1  0.050  0.290  0.041  1.0
  Cs  Cs4  1  0.146  0.081  0.750  1.0
  Cs  Cs5  1  0.646  0.419  0.750  1.0
  Cs  Cs6  1  0.354  0.581  0.250  1.0
  Cs  Cs7  1  0.854  0.919  0.250  1.0
  Cs  Cs8  1  0.050  0.290  0.459  1.0
  Cs  Cs9  1  0.450  0.790  0.541  1.0
  Cs  Cs10  1  0.550  0.210  0.041  1.0
  Cs  Cs11  1  0.950  0.710  0.541  1.0
  Ta  Ta12  1  0.779  0.485  0.250  1.0
  Ta  Ta13  1  0.279  0.015  0.250  1.0
  Ta  Ta14  1  0.721  0.985  0.750  1.0
  Ta  Ta15  1  0.221  0.515  0.750  1.0
  S  S16  1  0.204  0.740  0.750  1.0
  S  S17  1  0.704  0.760  0.750  1.0
  S  S18  1  0.296  0.240  0.250  1.0
  S  S19  1  0.796  0.260  0.250  1.0
  S  S20  1  0.012  0.426  0.750  1.0
  S  S21  1  0.512  0.074  0.750  1.0
  S  S22  1  0.488  0.926  0.250  1.0
  S  S23  1  0.988  0.574  0.250  1.0
  S  S24  1  0.668  0.549  0.411  1.0
  S  S25  1  0.168  0.951  0.089  1.0
  S  S26  1  0.832  0.049  0.589  1.0
  S  S27  1  0.332  0.451  0.911  1.0
  S  S28  1  0.332  0.451  0.589  1.0
  S  S29  1  0.668  0.549  0.089  1.0
  S  S30  1  0.168  0.951  0.411  1.0
  S  S31  1  0.832  0.049  0.911  1.0
[/CIF]
.
The crystal structure described by Cs3TaS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. Ta(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cs(2), four equivalent Cs(1), and one Ta(1) atom to form distorted edge-sharing SCs5Ta octahedra. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one Ta(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3TaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.027
_cell_length_b   10.100
_cell_length_c   11.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1183.546
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.950  0.710  0.959  1.0
  Cs  Cs1  1  0.450  0.790  0.959  1.0
  Cs  Cs2  1  0.550  0.210  0.459  1.0
  Cs  Cs3  1  0.050  0.290  0.041  1.0
  Cs  Cs4  1  0.146  0.081  0.750  1.0
  Cs  Cs5  1  0.646  0.419  0.750  1.0
  Cs  Cs6  1  0.354  0.581  0.250  1.0
  Cs  Cs7  1  0.854  0.919  0.250  1.0
  Cs  Cs8  1  0.050  0.290  0.459  1.0
  Cs  Cs9  1  0.450  0.790  0.541  1.0
  Cs  Cs10  1  0.550  0.210  0.041  1.0
  Cs  Cs11  1  0.950  0.710  0.541  1.0
  Ta  Ta12  1  0.779  0.485  0.250  1.0
  Ta  Ta13  1  0.279  0.015  0.250  1.0
  Ta  Ta14  1  0.721  0.985  0.750  1.0
  Ta  Ta15  1  0.221  0.515  0.750  1.0
  S  S16  1  0.204  0.740  0.750  1.0
  S  S17  1  0.704  0.760  0.750  1.0
  S  S18  1  0.296  0.240  0.250  1.0
  S  S19  1  0.796  0.260  0.250  1.0
  S  S20  1  0.012  0.426  0.750  1.0
  S  S21  1  0.512  0.074  0.750  1.0
  S  S22  1  0.488  0.926  0.250  1.0
  S  S23  1  0.988  0.574  0.250  1.0
  S  S24  1  0.668  0.549  0.411  1.0
  S  S25  1  0.168  0.951  0.089  1.0
  S  S26  1  0.832  0.049  0.589  1.0
  S  S27  1  0.332  0.451  0.911  1.0
  S  S28  1  0.332  0.451  0.589  1.0
  S  S29  1  0.668  0.549  0.089  1.0
  S  S30  1  0.168  0.951  0.411  1.0
  S  S31  1  0.832  0.049  0.911  1.0
[/CIF]
.