The material structure described by CaLaGa3S7 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(4), one S(5), one S(6), and one S(7) atom to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form distorted corner-sharing GaS4 trigonal pyramids. In the third Ga site, Ga(3) is bonded to one S(1), one S(3), one S(4), and one S(7) atom to form corner-sharing GaS4 trigonal pyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one La(1), and one Ga(3) atom to form SCa2LaGa tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra, corners with two equivalent S(3)CaLaGa2 tetrahedra,  an edgeedge with one S(2)CaLa2Ga tetrahedra, and  an edgeedge with one S(3)CaLaGa2 tetrahedra. In the second S site, S(2) is bonded to one Ca(1), two equivalent La(1), and one Ga(2) atom to form SCaLa2Ga tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra, corners with two equivalent S(3)CaLaGa2 tetrahedra,  an edgeedge with one S(1)Ca2LaGa tetrahedra, and  an edgeedge with one S(3)CaLaGa2 tetrahedra. In the third S site, S(3) is bonded to one Ca(1), one La(1), one Ga(2), and one Ga(3) atom to form SCaLaGa2 tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra,  an edgeedge with one S(1)Ca2LaGa tetrahedra, and  an edgeedge with one S(2)CaLa2Ga tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ga(1), and one Ga(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ga(1), and one Ga(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to two equivalent La(1), one Ga(1), and one Ga(2) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ga(1), and one Ga(3) atom. is represented by the CIF file [CIF]
data_CaLaGa3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.256
_cell_length_b   9.657
_cell_length_c   9.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.688
_symmetry_Int_Tables_number   1
_cell_volume   583.809
_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
  Ca  Ca0  1  0.514  0.342  0.845  1.0
  Ca  Ca1  1  0.486  0.158  0.345  1.0
  La  La2  1  0.514  0.653  0.156  1.0
  La  La3  1  0.486  0.847  0.656  1.0
  Ga  Ga4  1  0.000  0.497  0.500  1.0
  Ga  Ga5  1  1.000  0.003  1.000  1.0
  Ga  Ga6  1  0.957  0.851  0.350  1.0
  Ga  Ga7  1  0.043  0.649  0.850  1.0
  Ga  Ga8  1  0.959  0.151  0.650  1.0
  Ga  Ga9  1  0.041  0.349  0.150  1.0
  S  S10  1  0.313  0.139  0.642  1.0
  S  S11  1  0.687  0.361  0.142  1.0
  S  S12  1  0.312  0.856  0.358  1.0
  S  S13  1  0.688  0.644  0.858  1.0
  S  S14  1  0.208  0.498  0.998  1.0
  S  S15  1  0.792  0.002  0.498  1.0
  S  S16  1  0.239  0.421  0.339  1.0
  S  S17  1  0.761  0.079  0.839  1.0
  S  S18  1  0.235  0.585  0.658  1.0
  S  S19  1  0.765  0.915  0.158  1.0
  S  S20  1  0.762  0.660  0.420  1.0
  S  S21  1  0.238  0.840  0.920  1.0
  S  S22  1  0.765  0.341  0.584  1.0
  S  S23  1  0.235  0.159  0.084  1.0
[/CIF]
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The material structure described by CaLaGa3S7 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(4), one S(5), one S(6), and one S(7) atom to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form distorted corner-sharing GaS4 trigonal pyramids. In the third Ga site, Ga(3) is bonded to one S(1), one S(3), one S(4), and one S(7) atom to form corner-sharing GaS4 trigonal pyramids. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one La(1), and one Ga(3) atom to form SCa2LaGa tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra, corners with two equivalent S(3)CaLaGa2 tetrahedra,  an edgeedge with one S(2)CaLa2Ga tetrahedra, and  an edgeedge with one S(3)CaLaGa2 tetrahedra. In the second S site, S(2) is bonded to one Ca(1), two equivalent La(1), and one Ga(2) atom to form SCaLa2Ga tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra, corners with two equivalent S(3)CaLaGa2 tetrahedra,  an edgeedge with one S(1)Ca2LaGa tetrahedra, and  an edgeedge with one S(3)CaLaGa2 tetrahedra. In the third S site, S(3) is bonded to one Ca(1), one La(1), one Ga(2), and one Ga(3) atom to form SCaLaGa2 tetrahedra that share corners with two equivalent S(1)Ca2LaGa tetrahedra, corners with two equivalent S(2)CaLa2Ga tetrahedra,  an edgeedge with one S(1)Ca2LaGa tetrahedra, and  an edgeedge with one S(2)CaLa2Ga tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ga(1), and one Ga(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ga(1), and one Ga(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to two equivalent La(1), one Ga(1), and one Ga(2) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ga(1), and one Ga(3) atom. is represented by the CIF file [CIF]
data_CaLaGa3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.256
_cell_length_b   9.657
_cell_length_c   9.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.688
_symmetry_Int_Tables_number   1
_cell_volume   583.809
_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
  Ca  Ca0  1  0.514  0.342  0.845  1.0
  Ca  Ca1  1  0.486  0.158  0.345  1.0
  La  La2  1  0.514  0.653  0.156  1.0
  La  La3  1  0.486  0.847  0.656  1.0
  Ga  Ga4  1  0.000  0.497  0.500  1.0
  Ga  Ga5  1  1.000  0.003  1.000  1.0
  Ga  Ga6  1  0.957  0.851  0.350  1.0
  Ga  Ga7  1  0.043  0.649  0.850  1.0
  Ga  Ga8  1  0.959  0.151  0.650  1.0
  Ga  Ga9  1  0.041  0.349  0.150  1.0
  S  S10  1  0.313  0.139  0.642  1.0
  S  S11  1  0.687  0.361  0.142  1.0
  S  S12  1  0.312  0.856  0.358  1.0
  S  S13  1  0.688  0.644  0.858  1.0
  S  S14  1  0.208  0.498  0.998  1.0
  S  S15  1  0.792  0.002  0.498  1.0
  S  S16  1  0.239  0.421  0.339  1.0
  S  S17  1  0.761  0.079  0.839  1.0
  S  S18  1  0.235  0.585  0.658  1.0
  S  S19  1  0.765  0.915  0.158  1.0
  S  S20  1  0.762  0.660  0.420  1.0
  S  S21  1  0.238  0.840  0.920  1.0
  S  S22  1  0.765  0.341  0.584  1.0
  S  S23  1  0.235  0.159  0.084  1.0
[/CIF]
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