The material described by RbBaTaS4 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four 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 in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Ba(1), and one Ta(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Rb(1), three equivalent Ba(1), and one Ta(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Ba(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbBaTaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.115
_cell_length_b   9.468
_cell_length_c   12.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   851.733
_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
  Rb  Rb0  1  0.750  0.363  0.088  1.0
  Rb  Rb1  1  0.250  0.137  0.588  1.0
  Rb  Rb2  1  0.750  0.863  0.412  1.0
  Rb  Rb3  1  0.250  0.637  0.912  1.0
  Ba  Ba4  1  0.750  0.020  0.825  1.0
  Ba  Ba5  1  0.250  0.480  0.325  1.0
  Ba  Ba6  1  0.750  0.520  0.675  1.0
  Ba  Ba7  1  0.250  0.980  0.175  1.0
  Ta  Ta8  1  0.750  0.270  0.421  1.0
  Ta  Ta9  1  0.250  0.230  0.921  1.0
  Ta  Ta10  1  0.750  0.770  0.079  1.0
  Ta  Ta11  1  0.250  0.730  0.579  1.0
  S  S12  1  0.750  0.194  0.593  1.0
  S  S13  1  0.250  0.306  0.093  1.0
  S  S14  1  0.750  0.694  0.907  1.0
  S  S15  1  0.250  0.806  0.407  1.0
  S  S16  1  0.750  0.010  0.085  1.0
  S  S17  1  0.250  0.490  0.585  1.0
  S  S18  1  0.750  0.510  0.415  1.0
  S  S19  1  0.250  0.990  0.915  1.0
  S  S20  1  0.008  0.184  0.337  1.0
  S  S21  1  0.992  0.316  0.837  1.0
  S  S22  1  0.492  0.684  0.163  1.0
  S  S23  1  0.508  0.816  0.663  1.0
  S  S24  1  0.992  0.816  0.663  1.0
  S  S25  1  0.008  0.684  0.163  1.0
  S  S26  1  0.508  0.316  0.837  1.0
  S  S27  1  0.492  0.184  0.337  1.0
[/CIF]
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The material described by RbBaTaS4 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four 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 in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Ba(1), and one Ta(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Rb(1), three equivalent Ba(1), and one Ta(1) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Ba(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbBaTaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.115
_cell_length_b   9.468
_cell_length_c   12.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   851.733
_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
  Rb  Rb0  1  0.750  0.363  0.088  1.0
  Rb  Rb1  1  0.250  0.137  0.588  1.0
  Rb  Rb2  1  0.750  0.863  0.412  1.0
  Rb  Rb3  1  0.250  0.637  0.912  1.0
  Ba  Ba4  1  0.750  0.020  0.825  1.0
  Ba  Ba5  1  0.250  0.480  0.325  1.0
  Ba  Ba6  1  0.750  0.520  0.675  1.0
  Ba  Ba7  1  0.250  0.980  0.175  1.0
  Ta  Ta8  1  0.750  0.270  0.421  1.0
  Ta  Ta9  1  0.250  0.230  0.921  1.0
  Ta  Ta10  1  0.750  0.770  0.079  1.0
  Ta  Ta11  1  0.250  0.730  0.579  1.0
  S  S12  1  0.750  0.194  0.593  1.0
  S  S13  1  0.250  0.306  0.093  1.0
  S  S14  1  0.750  0.694  0.907  1.0
  S  S15  1  0.250  0.806  0.407  1.0
  S  S16  1  0.750  0.010  0.085  1.0
  S  S17  1  0.250  0.490  0.585  1.0
  S  S18  1  0.750  0.510  0.415  1.0
  S  S19  1  0.250  0.990  0.915  1.0
  S  S20  1  0.008  0.184  0.337  1.0
  S  S21  1  0.992  0.316  0.837  1.0
  S  S22  1  0.492  0.684  0.163  1.0
  S  S23  1  0.508  0.816  0.663  1.0
  S  S24  1  0.992  0.816  0.663  1.0
  S  S25  1  0.008  0.684  0.163  1.0
  S  S26  1  0.508  0.316  0.837  1.0
  S  S27  1  0.492  0.184  0.337  1.0
[/CIF]
.