The material described by Tm(CuS)3 crystallizes in the trigonal R-3 space group. Tm(1) is bonded to six equivalent S(1) atoms to form TmS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Tm(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 Tm(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Tm(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-55°. S(1) is bonded to two equivalent Tm(1) and four equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STm2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. is represented by the CIF card [CIF]
data_Tm(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.356
_cell_length_c   7.356
_cell_angle_alpha   53.490
_cell_angle_beta   53.490
_cell_angle_gamma   53.490
_symmetry_Int_Tables_number   1
_cell_volume   238.580
_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
  Tm  Tm0  1  0.834  0.834  0.834  1.0
  Tm  Tm1  1  0.166  0.166  0.166  1.0
  Cu  Cu2  1  0.285  0.961  0.624  1.0
  Cu  Cu3  1  0.624  0.285  0.961  1.0
  Cu  Cu4  1  0.961  0.624  0.285  1.0
  Cu  Cu5  1  0.039  0.376  0.715  1.0
  Cu  Cu6  1  0.376  0.715  0.039  1.0
  Cu  Cu7  1  0.715  0.039  0.376  1.0
  S  S8  1  0.083  0.751  0.418  1.0
  S  S9  1  0.751  0.418  0.083  1.0
  S  S10  1  0.418  0.083  0.751  1.0
  S  S11  1  0.582  0.917  0.249  1.0
  S  S12  1  0.249  0.582  0.917  1.0
  S  S13  1  0.917  0.249  0.582  1.0
[/CIF]
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The material described by Tm(CuS)3 crystallizes in the trigonal R-3 space group. Tm(1) is bonded to six equivalent S(1) atoms to form TmS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Tm(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 Tm(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Tm(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-55°. S(1) is bonded to two equivalent Tm(1) and four equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STm2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. is represented by the CIF card [CIF]
data_Tm(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.356
_cell_length_c   7.356
_cell_angle_alpha   53.490
_cell_angle_beta   53.490
_cell_angle_gamma   53.490
_symmetry_Int_Tables_number   1
_cell_volume   238.580
_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
  Tm  Tm0  1  0.834  0.834  0.834  1.0
  Tm  Tm1  1  0.166  0.166  0.166  1.0
  Cu  Cu2  1  0.285  0.961  0.624  1.0
  Cu  Cu3  1  0.624  0.285  0.961  1.0
  Cu  Cu4  1  0.961  0.624  0.285  1.0
  Cu  Cu5  1  0.039  0.376  0.715  1.0
  Cu  Cu6  1  0.376  0.715  0.039  1.0
  Cu  Cu7  1  0.715  0.039  0.376  1.0
  S  S8  1  0.083  0.751  0.418  1.0
  S  S9  1  0.751  0.418  0.083  1.0
  S  S10  1  0.418  0.083  0.751  1.0
  S  S11  1  0.582  0.917  0.249  1.0
  S  S12  1  0.249  0.582  0.917  1.0
  S  S13  1  0.917  0.249  0.582  1.0
[/CIF]
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