The compound described by Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(3), and three equivalent Te(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Al(1), two equivalent Te(1), two equivalent Te(2), and three equivalent Te(3) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. Al(1) is bonded to one Cs(2), one Te(2), one Te(3), and two equivalent Te(1) atoms to form edge-sharing AlCsTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and two equivalent Al(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), three equivalent Cs(1), and one Al(1) atom. In the third Te site, Te(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3AlTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.616
_cell_length_b   9.210
_cell_length_c   12.052
_cell_angle_alpha   53.510
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1304.311
_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  0.581  0.647  0.112  1.0
  Cs  Cs1  1  0.081  0.353  0.388  1.0
  Cs  Cs2  1  0.419  0.353  0.888  1.0
  Cs  Cs3  1  0.919  0.647  0.612  1.0
  Cs  Cs4  1  0.310  0.875  0.912  1.0
  Cs  Cs5  1  0.810  0.125  0.588  1.0
  Cs  Cs6  1  0.690  0.125  0.088  1.0
  Cs  Cs7  1  0.190  0.875  0.412  1.0
  Cs  Cs8  1  0.875  0.624  0.015  1.0
  Cs  Cs9  1  0.375  0.376  0.485  1.0
  Cs  Cs10  1  0.125  0.376  0.985  1.0
  Cs  Cs11  1  0.625  0.624  0.515  1.0
  Al  Al12  1  0.559  0.933  0.659  1.0
  Al  Al13  1  0.059  0.067  0.841  1.0
  Al  Al14  1  0.441  0.067  0.341  1.0
  Al  Al15  1  0.941  0.933  0.159  1.0
  Te  Te16  1  0.107  0.859  0.111  1.0
  Te  Te17  1  0.607  0.141  0.389  1.0
  Te  Te18  1  0.893  0.141  0.889  1.0
  Te  Te19  1  0.393  0.859  0.611  1.0
  Te  Te20  1  0.835  0.650  0.306  1.0
  Te  Te21  1  0.335  0.350  0.194  1.0
  Te  Te22  1  0.165  0.350  0.694  1.0
  Te  Te23  1  0.665  0.650  0.806  1.0
  Te  Te24  1  0.058  0.886  0.738  1.0
  Te  Te25  1  0.558  0.114  0.762  1.0
  Te  Te26  1  0.942  0.114  0.262  1.0
  Te  Te27  1  0.442  0.886  0.238  1.0
[/CIF]
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The compound described by Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(3), and three equivalent Te(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Al(1), two equivalent Te(1), two equivalent Te(2), and three equivalent Te(3) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one Te(1), two equivalent Te(2), and two equivalent Te(3) atoms. Al(1) is bonded to one Cs(2), one Te(2), one Te(3), and two equivalent Te(1) atoms to form edge-sharing AlCsTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and two equivalent Al(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), three equivalent Cs(1), and one Al(1) atom. In the third Te site, Te(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3AlTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.616
_cell_length_b   9.210
_cell_length_c   12.052
_cell_angle_alpha   53.510
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1304.311
_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  0.581  0.647  0.112  1.0
  Cs  Cs1  1  0.081  0.353  0.388  1.0
  Cs  Cs2  1  0.419  0.353  0.888  1.0
  Cs  Cs3  1  0.919  0.647  0.612  1.0
  Cs  Cs4  1  0.310  0.875  0.912  1.0
  Cs  Cs5  1  0.810  0.125  0.588  1.0
  Cs  Cs6  1  0.690  0.125  0.088  1.0
  Cs  Cs7  1  0.190  0.875  0.412  1.0
  Cs  Cs8  1  0.875  0.624  0.015  1.0
  Cs  Cs9  1  0.375  0.376  0.485  1.0
  Cs  Cs10  1  0.125  0.376  0.985  1.0
  Cs  Cs11  1  0.625  0.624  0.515  1.0
  Al  Al12  1  0.559  0.933  0.659  1.0
  Al  Al13  1  0.059  0.067  0.841  1.0
  Al  Al14  1  0.441  0.067  0.341  1.0
  Al  Al15  1  0.941  0.933  0.159  1.0
  Te  Te16  1  0.107  0.859  0.111  1.0
  Te  Te17  1  0.607  0.141  0.389  1.0
  Te  Te18  1  0.893  0.141  0.889  1.0
  Te  Te19  1  0.393  0.859  0.611  1.0
  Te  Te20  1  0.835  0.650  0.306  1.0
  Te  Te21  1  0.335  0.350  0.194  1.0
  Te  Te22  1  0.165  0.350  0.694  1.0
  Te  Te23  1  0.665  0.650  0.806  1.0
  Te  Te24  1  0.058  0.886  0.738  1.0
  Te  Te25  1  0.558  0.114  0.762  1.0
  Te  Te26  1  0.942  0.114  0.262  1.0
  Te  Te27  1  0.442  0.886  0.238  1.0
[/CIF]
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