The material structure described by Cs3P7 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one P(1), one P(6), two equivalent P(2), two equivalent P(3), two equivalent P(5), and two equivalent P(7) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one P(4), one P(5), one P(6), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one P(1), one P(3), one P(5), one P(7), two equivalent P(4), and two equivalent P(6) atoms. There are seven inequivalent P sites. In the first P site, P(6) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one P(2), one P(5), and one P(7) atom. In the second P site, P(7) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(1), one P(3), one P(5), and one P(6) atom. In the third P site, P(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one P(4), and one P(5) atom. In the fourth P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one P(4), and one P(6) atom. In the fifth P site, P(3) is bonded in a 7-coordinate geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), one P(4), and one P(7) atom. In the sixth P site, P(4) is bonded to one Cs(2), two equivalent Cs(3), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCs3P3 octahedra. The corner-sharing octahedral tilt angles are 63°. In the seventh P site, P(5) is bonded in a 7-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one P(1), one P(6), and one P(7) atom. is represented by the CIF card [CIF]
data_Cs3P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   9.162
_cell_length_c   16.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.175
_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  0.743  0.379  0.000  1.0
  Cs  Cs1  1  0.621  0.743  0.250  1.0
  Cs  Cs2  1  0.379  0.257  0.750  1.0
  Cs  Cs3  1  0.257  0.621  0.500  1.0
  Cs  Cs4  1  0.414  0.734  0.838  1.0
  Cs  Cs5  1  0.266  0.414  0.088  1.0
  Cs  Cs6  1  0.734  0.586  0.588  1.0
  Cs  Cs7  1  0.586  0.266  0.338  1.0
  Cs  Cs8  1  0.019  0.830  0.998  1.0
  Cs  Cs9  1  0.170  0.019  0.248  1.0
  Cs  Cs10  1  0.830  0.981  0.748  1.0
  Cs  Cs11  1  0.981  0.170  0.498  1.0
  P  P12  1  0.789  0.603  0.811  1.0
  P  P13  1  0.397  0.789  0.061  1.0
  P  P14  1  0.603  0.211  0.561  1.0
  P  P15  1  0.211  0.397  0.311  1.0
  P  P16  1  0.442  0.092  0.945  1.0
  P  P17  1  0.908  0.442  0.195  1.0
  P  P18  1  0.092  0.558  0.695  1.0
  P  P19  1  0.558  0.908  0.445  1.0
  P  P20  1  0.105  0.480  0.890  1.0
  P  P21  1  0.520  0.105  0.140  1.0
  P  P22  1  0.480  0.895  0.640  1.0
  P  P23  1  0.895  0.520  0.390  1.0
  P  P24  1  0.355  0.023  0.059  1.0
  P  P25  1  0.977  0.355  0.309  1.0
  P  P26  1  0.023  0.645  0.809  1.0
  P  P27  1  0.645  0.977  0.559  1.0
  P  P28  1  0.622  0.795  0.032  1.0
  P  P29  1  0.205  0.622  0.282  1.0
  P  P30  1  0.795  0.378  0.782  1.0
  P  P31  1  0.378  0.205  0.532  1.0
  P  P32  1  0.996  0.347  0.705  1.0
  P  P33  1  0.653  0.996  0.955  1.0
  P  P34  1  0.347  0.004  0.455  1.0
  P  P35  1  0.004  0.653  0.205  1.0
  P  P36  1  0.007  0.293  0.838  1.0
  P  P37  1  0.707  0.007  0.088  1.0
  P  P38  1  0.293  0.993  0.588  1.0
  P  P39  1  0.993  0.707  0.338  1.0
[/CIF]
.
The material structure described by Cs3P7 crystallizes in the tetragonal P4_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one P(1), one P(6), two equivalent P(2), two equivalent P(3), two equivalent P(5), and two equivalent P(7) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one P(4), one P(5), one P(6), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one P(1), one P(3), one P(5), one P(7), two equivalent P(4), and two equivalent P(6) atoms. There are seven inequivalent P sites. In the first P site, P(6) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one P(2), one P(5), and one P(7) atom. In the second P site, P(7) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(1), one P(3), one P(5), and one P(6) atom. In the third P site, P(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one P(4), and one P(5) atom. In the fourth P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one P(4), and one P(6) atom. In the fifth P site, P(3) is bonded in a 7-coordinate geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), one P(4), and one P(7) atom. In the sixth P site, P(4) is bonded to one Cs(2), two equivalent Cs(3), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCs3P3 octahedra. The corner-sharing octahedral tilt angles are 63°. In the seventh P site, P(5) is bonded in a 7-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one P(1), one P(6), and one P(7) atom. is represented by the CIF card [CIF]
data_Cs3P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   9.162
_cell_length_c   16.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.175
_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  0.743  0.379  0.000  1.0
  Cs  Cs1  1  0.621  0.743  0.250  1.0
  Cs  Cs2  1  0.379  0.257  0.750  1.0
  Cs  Cs3  1  0.257  0.621  0.500  1.0
  Cs  Cs4  1  0.414  0.734  0.838  1.0
  Cs  Cs5  1  0.266  0.414  0.088  1.0
  Cs  Cs6  1  0.734  0.586  0.588  1.0
  Cs  Cs7  1  0.586  0.266  0.338  1.0
  Cs  Cs8  1  0.019  0.830  0.998  1.0
  Cs  Cs9  1  0.170  0.019  0.248  1.0
  Cs  Cs10  1  0.830  0.981  0.748  1.0
  Cs  Cs11  1  0.981  0.170  0.498  1.0
  P  P12  1  0.789  0.603  0.811  1.0
  P  P13  1  0.397  0.789  0.061  1.0
  P  P14  1  0.603  0.211  0.561  1.0
  P  P15  1  0.211  0.397  0.311  1.0
  P  P16  1  0.442  0.092  0.945  1.0
  P  P17  1  0.908  0.442  0.195  1.0
  P  P18  1  0.092  0.558  0.695  1.0
  P  P19  1  0.558  0.908  0.445  1.0
  P  P20  1  0.105  0.480  0.890  1.0
  P  P21  1  0.520  0.105  0.140  1.0
  P  P22  1  0.480  0.895  0.640  1.0
  P  P23  1  0.895  0.520  0.390  1.0
  P  P24  1  0.355  0.023  0.059  1.0
  P  P25  1  0.977  0.355  0.309  1.0
  P  P26  1  0.023  0.645  0.809  1.0
  P  P27  1  0.645  0.977  0.559  1.0
  P  P28  1  0.622  0.795  0.032  1.0
  P  P29  1  0.205  0.622  0.282  1.0
  P  P30  1  0.795  0.378  0.782  1.0
  P  P31  1  0.378  0.205  0.532  1.0
  P  P32  1  0.996  0.347  0.705  1.0
  P  P33  1  0.653  0.996  0.955  1.0
  P  P34  1  0.347  0.004  0.455  1.0
  P  P35  1  0.004  0.653  0.205  1.0
  P  P36  1  0.007  0.293  0.838  1.0
  P  P37  1  0.707  0.007  0.088  1.0
  P  P38  1  0.293  0.993  0.588  1.0
  P  P39  1  0.993  0.707  0.338  1.0
[/CIF]
.