The material described by Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one As(1), two equivalent Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one As(1), one Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. As(1) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one As(1), one Te(1), and one Te(2) atom. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), and one As(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one As(1), and one Te(3) atom. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), and one Te(2) atom. is represented by the CIF file [CIF]
data_Cs2Te3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.588
_cell_length_b   10.952
_cell_length_c   11.588
_cell_angle_alpha   60.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.175
_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  0.392  0.733  0.969  1.0
  Cs  Cs1  1  0.608  0.267  0.031  1.0
  Cs  Cs2  1  0.909  0.745  0.801  1.0
  Cs  Cs3  1  0.591  0.745  0.301  1.0
  Cs  Cs4  1  0.091  0.255  0.199  1.0
  Cs  Cs5  1  0.108  0.733  0.469  1.0
  Cs  Cs6  1  0.892  0.267  0.531  1.0
  Cs  Cs7  1  0.409  0.255  0.699  1.0
  Te  Te8  1  0.782  0.998  0.393  1.0
  Te  Te9  1  0.503  0.307  0.349  1.0
  Te  Te10  1  0.282  0.002  0.107  1.0
  Te  Te11  1  0.218  0.002  0.607  1.0
  Te  Te12  1  0.718  0.998  0.893  1.0
  Te  Te13  1  0.003  0.693  0.151  1.0
  Te  Te14  1  0.997  0.307  0.849  1.0
  Te  Te15  1  0.722  0.528  0.667  1.0
  Te  Te16  1  0.278  0.472  0.333  1.0
  Te  Te17  1  0.222  0.472  0.833  1.0
  Te  Te18  1  0.497  0.693  0.651  1.0
  Te  Te19  1  0.778  0.528  0.167  1.0
  As  As20  1  0.601  0.955  0.572  1.0
  As  As21  1  0.899  0.955  0.072  1.0
  As  As22  1  0.101  0.045  0.928  1.0
  As  As23  1  0.399  0.045  0.428  1.0
[/CIF]
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The material described by Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one As(1), two equivalent Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one As(1), one Te(2), three equivalent Te(1), and three equivalent Te(3) atoms. As(1) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one As(1), one Te(1), and one Te(2) atom. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), and one As(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one As(1), and one Te(3) atom. In the third Te site, Te(3) is bonded in a 7-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), and one Te(2) atom. is represented by the CIF file [CIF]
data_Cs2Te3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.588
_cell_length_b   10.952
_cell_length_c   11.588
_cell_angle_alpha   60.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1064.175
_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  0.392  0.733  0.969  1.0
  Cs  Cs1  1  0.608  0.267  0.031  1.0
  Cs  Cs2  1  0.909  0.745  0.801  1.0
  Cs  Cs3  1  0.591  0.745  0.301  1.0
  Cs  Cs4  1  0.091  0.255  0.199  1.0
  Cs  Cs5  1  0.108  0.733  0.469  1.0
  Cs  Cs6  1  0.892  0.267  0.531  1.0
  Cs  Cs7  1  0.409  0.255  0.699  1.0
  Te  Te8  1  0.782  0.998  0.393  1.0
  Te  Te9  1  0.503  0.307  0.349  1.0
  Te  Te10  1  0.282  0.002  0.107  1.0
  Te  Te11  1  0.218  0.002  0.607  1.0
  Te  Te12  1  0.718  0.998  0.893  1.0
  Te  Te13  1  0.003  0.693  0.151  1.0
  Te  Te14  1  0.997  0.307  0.849  1.0
  Te  Te15  1  0.722  0.528  0.667  1.0
  Te  Te16  1  0.278  0.472  0.333  1.0
  Te  Te17  1  0.222  0.472  0.833  1.0
  Te  Te18  1  0.497  0.693  0.651  1.0
  Te  Te19  1  0.778  0.528  0.167  1.0
  As  As20  1  0.601  0.955  0.572  1.0
  As  As21  1  0.899  0.955  0.072  1.0
  As  As22  1  0.101  0.045  0.928  1.0
  As  As23  1  0.399  0.045  0.428  1.0
[/CIF]
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