The structure described by ErCu3S3 crystallizes in the trigonal P-31m space group. Er(1) is bonded to six equivalent S(1) atoms to form ErS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Er(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Er(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-56°. S(1) is bonded in a 6-coordinate geometry to two equivalent Er(1) and four equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Er(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   6.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   239.279
_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
  Er  Er0  1  0.333  0.667  0.500  1.0
  Er  Er1  1  0.667  0.333  0.500  1.0
  Cu  Cu2  1  0.000  0.342  0.868  1.0
  Cu  Cu3  1  0.342  0.000  0.868  1.0
  Cu  Cu4  1  0.658  0.658  0.868  1.0
  Cu  Cu5  1  0.000  0.658  0.132  1.0
  Cu  Cu6  1  0.658  0.000  0.132  1.0
  Cu  Cu7  1  0.342  0.342  0.132  1.0
  S  S8  1  0.330  0.330  0.749  1.0
  S  S9  1  0.000  0.670  0.749  1.0
  S  S10  1  0.670  0.000  0.749  1.0
  S  S11  1  0.670  0.670  0.251  1.0
  S  S12  1  0.000  0.330  0.251  1.0
  S  S13  1  0.330  0.000  0.251  1.0
[/CIF]
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The structure described by ErCu3S3 crystallizes in the trigonal P-31m space group. Er(1) is bonded to six equivalent S(1) atoms to form ErS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Er(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Er(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-56°. S(1) is bonded in a 6-coordinate geometry to two equivalent Er(1) and four equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Er(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   6.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   239.279
_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
  Er  Er0  1  0.333  0.667  0.500  1.0
  Er  Er1  1  0.667  0.333  0.500  1.0
  Cu  Cu2  1  0.000  0.342  0.868  1.0
  Cu  Cu3  1  0.342  0.000  0.868  1.0
  Cu  Cu4  1  0.658  0.658  0.868  1.0
  Cu  Cu5  1  0.000  0.658  0.132  1.0
  Cu  Cu6  1  0.658  0.000  0.132  1.0
  Cu  Cu7  1  0.342  0.342  0.132  1.0
  S  S8  1  0.330  0.330  0.749  1.0
  S  S9  1  0.000  0.670  0.749  1.0
  S  S10  1  0.670  0.000  0.749  1.0
  S  S11  1  0.670  0.670  0.251  1.0
  S  S12  1  0.000  0.330  0.251  1.0
  S  S13  1  0.330  0.000  0.251  1.0
[/CIF]
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