The material described by CsNpCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Np(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NpS6 octahedra that share corners with two equivalent Np(1)S6 octahedra, edges with two equivalent Np(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Np(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Np(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Np(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CsNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.997
_cell_length_b   7.997
_cell_length_c   10.199
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.873
_symmetry_Int_Tables_number   1
_cell_volume   317.498
_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
  Cs  Cs0  1  0.740  0.260  0.250  1.0
  Cs  Cs1  1  0.260  0.740  0.750  1.0
  Np  Np2  1  0.000  0.000  0.500  1.0
  Np  Np3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.465  0.535  0.250  1.0
  Cu  Cu5  1  0.535  0.465  0.750  1.0
  S  S6  1  0.388  0.612  0.442  1.0
  S  S7  1  0.051  0.949  0.250  1.0
  S  S8  1  0.388  0.612  0.058  1.0
  S  S9  1  0.612  0.388  0.942  1.0
  S  S10  1  0.949  0.051  0.750  1.0
  S  S11  1  0.612  0.388  0.558  1.0
[/CIF]
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The material described by CsNpCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Np(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NpS6 octahedra that share corners with two equivalent Np(1)S6 octahedra, edges with two equivalent Np(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Np(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Np(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Np(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CsNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.997
_cell_length_b   7.997
_cell_length_c   10.199
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.873
_symmetry_Int_Tables_number   1
_cell_volume   317.498
_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
  Cs  Cs0  1  0.740  0.260  0.250  1.0
  Cs  Cs1  1  0.260  0.740  0.750  1.0
  Np  Np2  1  0.000  0.000  0.500  1.0
  Np  Np3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.465  0.535  0.250  1.0
  Cu  Cu5  1  0.535  0.465  0.750  1.0
  S  S6  1  0.388  0.612  0.442  1.0
  S  S7  1  0.051  0.949  0.250  1.0
  S  S8  1  0.388  0.612  0.058  1.0
  S  S9  1  0.612  0.388  0.942  1.0
  S  S10  1  0.949  0.051  0.750  1.0
  S  S11  1  0.612  0.388  0.558  1.0
[/CIF]
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