The material described by CsGa3S5 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one S(2), two equivalent S(5), three equivalent S(3), and three equivalent S(4) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(4), one S(5), and two equivalent S(2) atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. In the third Ga site, Ga(3) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form corner-sharing GaS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ga(1) and two equivalent Ga(3) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(1), one Ga(3), and two equivalent Ga(2) atoms. In the third S site, S(3) is bonded in a distorted water-like geometry to three equivalent Cs(1) and two equivalent Ga(1) atoms. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Ga(1), and one Ga(2) atom. In the fifth S site, S(5) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Ga(2), and one Ga(3) atom. is represented by the CIF card [CIF]
data_CsGa3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.831
_cell_length_b   6.973
_cell_length_c   10.810
_cell_angle_alpha   88.922
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   967.002
_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  0.417  0.866  0.361  1.0
  Cs  Cs1  1  0.083  0.366  0.361  1.0
  Cs  Cs2  1  0.917  0.634  0.639  1.0
  Cs  Cs3  1  0.583  0.134  0.639  1.0
  Ga  Ga4  1  0.800  0.984  0.330  1.0
  Ga  Ga5  1  0.200  0.016  0.670  1.0
  Ga  Ga6  1  0.300  0.516  0.670  1.0
  Ga  Ga7  1  0.463  0.396  0.129  1.0
  Ga  Ga8  1  0.700  0.484  0.330  1.0
  Ga  Ga9  1  0.725  0.264  0.015  1.0
  Ga  Ga10  1  0.963  0.104  0.871  1.0
  Ga  Ga11  1  0.037  0.896  0.129  1.0
  Ga  Ga12  1  0.775  0.764  0.015  1.0
  Ga  Ga13  1  0.275  0.736  0.985  1.0
  Ga  Ga14  1  0.537  0.604  0.871  1.0
  Ga  Ga15  1  0.225  0.236  0.985  1.0
  S  S16  1  0.290  0.003  0.860  1.0
  S  S17  1  0.552  0.291  0.955  1.0
  S  S18  1  0.710  0.997  0.140  1.0
  S  S19  1  0.201  0.736  0.567  1.0
  S  S20  1  0.701  0.764  0.433  1.0
  S  S21  1  0.299  0.236  0.567  1.0
  S  S22  1  0.790  0.497  0.140  1.0
  S  S23  1  0.210  0.503  0.860  1.0
  S  S24  1  0.965  0.873  0.316  1.0
  S  S25  1  0.535  0.373  0.316  1.0
  S  S26  1  0.035  0.127  0.684  1.0
  S  S27  1  0.448  0.709  0.045  1.0
  S  S28  1  0.948  0.791  0.955  1.0
  S  S29  1  0.052  0.209  0.045  1.0
  S  S30  1  0.799  0.264  0.433  1.0
  S  S31  1  0.811  0.253  0.838  1.0
  S  S32  1  0.689  0.753  0.838  1.0
  S  S33  1  0.311  0.247  0.162  1.0
  S  S34  1  0.189  0.747  0.162  1.0
  S  S35  1  0.465  0.627  0.684  1.0
[/CIF]
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The material described by CsGa3S5 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 9-coordinate geometry to one S(2), two equivalent S(5), three equivalent S(3), and three equivalent S(4) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(4), one S(5), and two equivalent S(2) atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. In the third Ga site, Ga(3) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form corner-sharing GaS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ga(1) and two equivalent Ga(3) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cs(1), one Ga(3), and two equivalent Ga(2) atoms. In the third S site, S(3) is bonded in a distorted water-like geometry to three equivalent Cs(1) and two equivalent Ga(1) atoms. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Ga(1), and one Ga(2) atom. In the fifth S site, S(5) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Ga(2), and one Ga(3) atom. is represented by the CIF card [CIF]
data_CsGa3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.831
_cell_length_b   6.973
_cell_length_c   10.810
_cell_angle_alpha   88.922
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   967.002
_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  0.417  0.866  0.361  1.0
  Cs  Cs1  1  0.083  0.366  0.361  1.0
  Cs  Cs2  1  0.917  0.634  0.639  1.0
  Cs  Cs3  1  0.583  0.134  0.639  1.0
  Ga  Ga4  1  0.800  0.984  0.330  1.0
  Ga  Ga5  1  0.200  0.016  0.670  1.0
  Ga  Ga6  1  0.300  0.516  0.670  1.0
  Ga  Ga7  1  0.463  0.396  0.129  1.0
  Ga  Ga8  1  0.700  0.484  0.330  1.0
  Ga  Ga9  1  0.725  0.264  0.015  1.0
  Ga  Ga10  1  0.963  0.104  0.871  1.0
  Ga  Ga11  1  0.037  0.896  0.129  1.0
  Ga  Ga12  1  0.775  0.764  0.015  1.0
  Ga  Ga13  1  0.275  0.736  0.985  1.0
  Ga  Ga14  1  0.537  0.604  0.871  1.0
  Ga  Ga15  1  0.225  0.236  0.985  1.0
  S  S16  1  0.290  0.003  0.860  1.0
  S  S17  1  0.552  0.291  0.955  1.0
  S  S18  1  0.710  0.997  0.140  1.0
  S  S19  1  0.201  0.736  0.567  1.0
  S  S20  1  0.701  0.764  0.433  1.0
  S  S21  1  0.299  0.236  0.567  1.0
  S  S22  1  0.790  0.497  0.140  1.0
  S  S23  1  0.210  0.503  0.860  1.0
  S  S24  1  0.965  0.873  0.316  1.0
  S  S25  1  0.535  0.373  0.316  1.0
  S  S26  1  0.035  0.127  0.684  1.0
  S  S27  1  0.448  0.709  0.045  1.0
  S  S28  1  0.948  0.791  0.955  1.0
  S  S29  1  0.052  0.209  0.045  1.0
  S  S30  1  0.799  0.264  0.433  1.0
  S  S31  1  0.811  0.253  0.838  1.0
  S  S32  1  0.689  0.753  0.838  1.0
  S  S33  1  0.311  0.247  0.162  1.0
  S  S34  1  0.189  0.747  0.162  1.0
  S  S35  1  0.465  0.627  0.684  1.0
[/CIF]
.