The crystal structure described by CaSb2S5 crystallizes in the monoclinic Pc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(4), one S(7), one S(8), two equivalent S(1), and two equivalent S(6) atoms to form distorted corner-sharing CaS7 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded to one S(10), one S(5), two equivalent S(3), and two equivalent S(9) atoms to form corner-sharing CaS6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one S(6), one S(7), one S(8), and two equivalent S(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one S(5), one S(7), one S(8), and two equivalent S(2) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(10) atoms. In the fourth Sb site, Sb(4) is bonded in a distorted see-saw-like geometry to one S(2), one S(3), and two equivalent S(9) atoms. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Sb(3), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Sb(4) and two equivalent Sb(2) atoms. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Sb(3), and one Sb(4) atom. In the fourth S site, S(4) is bonded in an L-shaped geometry to one Ca(1) and one Sb(3) atom. In the fifth S site, S(5) is bonded in a bent 120 degrees geometry to one Ca(2) and one Sb(2) atom. In the sixth S site, S(6) is bonded in a T-shaped geometry to two equivalent Ca(1) and one Sb(1) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Ca(1), one Sb(1), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a T-shaped geometry to one Ca(1), one Sb(1), and one Sb(2) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sb(4) atoms. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Sb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSb2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   10.712
_cell_length_c   15.008
_cell_angle_alpha   69.533
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   878.151
_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
  Ca  Ca0  1  0.011  0.666  0.671  1.0
  Ca  Ca1  1  0.989  0.166  0.671  1.0
  Ca  Ca2  1  0.473  0.703  0.101  1.0
  Ca  Ca3  1  0.527  0.203  0.101  1.0
  Sb  Sb4  1  0.390  0.440  0.618  1.0
  Sb  Sb5  1  0.851  0.062  0.377  1.0
  Sb  Sb6  1  0.149  0.562  0.377  1.0
  Sb  Sb7  1  0.610  0.940  0.618  1.0
  Sb  Sb8  1  0.438  0.538  0.880  1.0
  Sb  Sb9  1  0.976  0.942  0.134  1.0
  Sb  Sb10  1  0.024  0.442  0.134  1.0
  Sb  Sb11  1  0.562  0.038  0.880  1.0
  S  S12  1  0.510  0.640  0.706  1.0
  S  S13  1  0.001  0.857  0.303  1.0
  S  S14  1  0.999  0.357  0.303  1.0
  S  S15  1  0.490  0.140  0.706  1.0
  S  S16  1  0.561  0.957  0.092  1.0
  S  S17  1  0.037  0.558  0.880  1.0
  S  S18  1  0.963  0.058  0.880  1.0
  S  S19  1  0.439  0.457  0.092  1.0
  S  S20  1  0.499  0.103  0.298  1.0
  S  S21  1  0.043  0.398  0.709  1.0
  S  S22  1  0.957  0.898  0.709  1.0
  S  S23  1  0.501  0.603  0.298  1.0
  S  S24  1  0.270  0.663  0.502  1.0
  S  S25  1  0.749  0.837  0.499  1.0
  S  S26  1  0.251  0.337  0.499  1.0
  S  S27  1  0.730  0.163  0.502  1.0
  S  S28  1  0.024  0.186  0.104  1.0
  S  S29  1  0.572  0.316  0.900  1.0
  S  S30  1  0.428  0.816  0.900  1.0
  S  S31  1  0.976  0.686  0.104  1.0
[/CIF]
.
The crystal structure described by CaSb2S5 crystallizes in the monoclinic Pc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(4), one S(7), one S(8), two equivalent S(1), and two equivalent S(6) atoms to form distorted corner-sharing CaS7 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded to one S(10), one S(5), two equivalent S(3), and two equivalent S(9) atoms to form corner-sharing CaS6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one S(6), one S(7), one S(8), and two equivalent S(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one S(5), one S(7), one S(8), and two equivalent S(2) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(10) atoms. In the fourth Sb site, Sb(4) is bonded in a distorted see-saw-like geometry to one S(2), one S(3), and two equivalent S(9) atoms. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Sb(3), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Sb(4) and two equivalent Sb(2) atoms. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Sb(3), and one Sb(4) atom. In the fourth S site, S(4) is bonded in an L-shaped geometry to one Ca(1) and one Sb(3) atom. In the fifth S site, S(5) is bonded in a bent 120 degrees geometry to one Ca(2) and one Sb(2) atom. In the sixth S site, S(6) is bonded in a T-shaped geometry to two equivalent Ca(1) and one Sb(1) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Ca(1), one Sb(1), and one Sb(2) atom. In the eighth S site, S(8) is bonded in a T-shaped geometry to one Ca(1), one Sb(1), and one Sb(2) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sb(4) atoms. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Ca(2) and two equivalent Sb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSb2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.830
_cell_length_b   10.712
_cell_length_c   15.008
_cell_angle_alpha   69.533
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   878.151
_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
  Ca  Ca0  1  0.011  0.666  0.671  1.0
  Ca  Ca1  1  0.989  0.166  0.671  1.0
  Ca  Ca2  1  0.473  0.703  0.101  1.0
  Ca  Ca3  1  0.527  0.203  0.101  1.0
  Sb  Sb4  1  0.390  0.440  0.618  1.0
  Sb  Sb5  1  0.851  0.062  0.377  1.0
  Sb  Sb6  1  0.149  0.562  0.377  1.0
  Sb  Sb7  1  0.610  0.940  0.618  1.0
  Sb  Sb8  1  0.438  0.538  0.880  1.0
  Sb  Sb9  1  0.976  0.942  0.134  1.0
  Sb  Sb10  1  0.024  0.442  0.134  1.0
  Sb  Sb11  1  0.562  0.038  0.880  1.0
  S  S12  1  0.510  0.640  0.706  1.0
  S  S13  1  0.001  0.857  0.303  1.0
  S  S14  1  0.999  0.357  0.303  1.0
  S  S15  1  0.490  0.140  0.706  1.0
  S  S16  1  0.561  0.957  0.092  1.0
  S  S17  1  0.037  0.558  0.880  1.0
  S  S18  1  0.963  0.058  0.880  1.0
  S  S19  1  0.439  0.457  0.092  1.0
  S  S20  1  0.499  0.103  0.298  1.0
  S  S21  1  0.043  0.398  0.709  1.0
  S  S22  1  0.957  0.898  0.709  1.0
  S  S23  1  0.501  0.603  0.298  1.0
  S  S24  1  0.270  0.663  0.502  1.0
  S  S25  1  0.749  0.837  0.499  1.0
  S  S26  1  0.251  0.337  0.499  1.0
  S  S27  1  0.730  0.163  0.502  1.0
  S  S28  1  0.024  0.186  0.104  1.0
  S  S29  1  0.572  0.316  0.900  1.0
  S  S30  1  0.428  0.816  0.900  1.0
  S  S31  1  0.976  0.686  0.104  1.0
[/CIF]
.