The material described by Ca2LaGeS4Cl3 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one Cl(2), and two equivalent Cl(1) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), four equivalent S(2), one Cl(2), and two equivalent Cl(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted tetrahedral geometry to two equivalent Ca(1), one La(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ge(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one La(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one La(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2LaGeS4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.855
_cell_length_b   9.855
_cell_length_c   6.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.470
_symmetry_Int_Tables_number   1
_cell_volume   529.849
_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  0.626  0.806  0.427  1.0
  Ca  Ca1  1  0.194  0.374  0.427  1.0
  Ca  Ca2  1  0.374  0.194  0.927  1.0
  Ca  Ca3  1  0.806  0.626  0.927  1.0
  La  La4  1  0.188  0.812  0.427  1.0
  La  La5  1  0.812  0.188  0.927  1.0
  Ge  Ge6  1  0.664  0.336  0.503  1.0
  Ge  Ge7  1  0.336  0.664  0.003  1.0
  S  S8  1  0.666  0.334  0.149  1.0
  S  S9  1  0.334  0.666  0.649  1.0
  S  S10  1  0.090  0.540  0.143  1.0
  S  S11  1  0.460  0.910  0.143  1.0
  S  S12  1  0.454  0.546  0.144  1.0
  S  S13  1  0.910  0.460  0.643  1.0
  S  S14  1  0.540  0.090  0.643  1.0
  S  S15  1  0.546  0.454  0.644  1.0
  Cl  Cl16  1  0.245  0.123  0.326  1.0
  Cl  Cl17  1  0.877  0.755  0.326  1.0
  Cl  Cl18  1  0.878  0.122  0.335  1.0
  Cl  Cl19  1  0.755  0.877  0.826  1.0
  Cl  Cl20  1  0.123  0.245  0.826  1.0
  Cl  Cl21  1  0.122  0.878  0.835  1.0
[/CIF]
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The material described by Ca2LaGeS4Cl3 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one Cl(2), and two equivalent Cl(1) atoms. La(1) is bonded in a 8-coordinate geometry to one S(1), four equivalent S(2), one Cl(2), and two equivalent Cl(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted tetrahedral geometry to two equivalent Ca(1), one La(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ge(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one La(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one La(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2LaGeS4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.855
_cell_length_b   9.855
_cell_length_c   6.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.470
_symmetry_Int_Tables_number   1
_cell_volume   529.849
_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  0.626  0.806  0.427  1.0
  Ca  Ca1  1  0.194  0.374  0.427  1.0
  Ca  Ca2  1  0.374  0.194  0.927  1.0
  Ca  Ca3  1  0.806  0.626  0.927  1.0
  La  La4  1  0.188  0.812  0.427  1.0
  La  La5  1  0.812  0.188  0.927  1.0
  Ge  Ge6  1  0.664  0.336  0.503  1.0
  Ge  Ge7  1  0.336  0.664  0.003  1.0
  S  S8  1  0.666  0.334  0.149  1.0
  S  S9  1  0.334  0.666  0.649  1.0
  S  S10  1  0.090  0.540  0.143  1.0
  S  S11  1  0.460  0.910  0.143  1.0
  S  S12  1  0.454  0.546  0.144  1.0
  S  S13  1  0.910  0.460  0.643  1.0
  S  S14  1  0.540  0.090  0.643  1.0
  S  S15  1  0.546  0.454  0.644  1.0
  Cl  Cl16  1  0.245  0.123  0.326  1.0
  Cl  Cl17  1  0.877  0.755  0.326  1.0
  Cl  Cl18  1  0.878  0.122  0.335  1.0
  Cl  Cl19  1  0.755  0.877  0.826  1.0
  Cl  Cl20  1  0.123  0.245  0.826  1.0
  Cl  Cl21  1  0.122  0.878  0.835  1.0
[/CIF]
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