The structure described by CsCrP2S7 crystallizes in the monoclinic C2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cr(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cr(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cr(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   7.063
_cell_angle_alpha   85.209
_cell_angle_beta   85.209
_cell_angle_gamma   96.744
_symmetry_Int_Tables_number   1
_cell_volume   297.755
_cell_formula_units_Z   1
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  0.103  0.897  0.000  1.0
  Cr  Cr1  1  0.513  0.487  0.500  1.0
  P  P2  1  0.659  0.940  0.573  1.0
  P  P3  1  0.060  0.341  0.427  1.0
  S  S4  1  0.642  0.678  0.756  1.0
  S  S5  1  0.322  0.358  0.244  1.0
  S  S6  1  0.525  0.835  0.344  1.0
  S  S7  1  0.165  0.475  0.656  1.0
  S  S8  1  0.547  0.174  0.705  1.0
  S  S9  1  0.826  0.453  0.295  1.0
  S  S10  1  0.988  0.012  0.500  1.0
[/CIF]
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The structure described by CsCrP2S7 crystallizes in the monoclinic C2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cr(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cr(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cr(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   7.063
_cell_angle_alpha   85.209
_cell_angle_beta   85.209
_cell_angle_gamma   96.744
_symmetry_Int_Tables_number   1
_cell_volume   297.755
_cell_formula_units_Z   1
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  0.103  0.897  0.000  1.0
  Cr  Cr1  1  0.513  0.487  0.500  1.0
  P  P2  1  0.659  0.940  0.573  1.0
  P  P3  1  0.060  0.341  0.427  1.0
  S  S4  1  0.642  0.678  0.756  1.0
  S  S5  1  0.322  0.358  0.244  1.0
  S  S6  1  0.525  0.835  0.344  1.0
  S  S7  1  0.165  0.475  0.656  1.0
  S  S8  1  0.547  0.174  0.705  1.0
  S  S9  1  0.826  0.453  0.295  1.0
  S  S10  1  0.988  0.012  0.500  1.0
[/CIF]
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