The crystal structure described by SmCuSe2 crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 7-coordinate geometry to three equivalent Se(2) and four equivalent Se(1) atoms. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Sm(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SeSm4Cu trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_SmCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   7.139
_cell_length_c   7.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.463
_symmetry_Int_Tables_number   1
_cell_volume   350.379
_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
  Sm  Sm0  1  0.693  0.299  0.545  1.0
  Sm  Sm1  1  0.307  0.201  0.045  1.0
  Sm  Sm2  1  0.307  0.701  0.455  1.0
  Sm  Sm3  1  0.693  0.799  0.955  1.0
  Cu  Cu4  1  0.069  0.546  0.840  1.0
  Cu  Cu5  1  0.931  0.454  0.160  1.0
  Cu  Cu6  1  0.069  0.046  0.660  1.0
  Cu  Cu7  1  0.931  0.954  0.340  1.0
  Se  Se8  1  0.420  0.002  0.724  1.0
  Se  Se9  1  0.420  0.502  0.776  1.0
  Se  Se10  1  0.580  0.498  0.224  1.0
  Se  Se11  1  0.580  0.998  0.276  1.0
  Se  Se12  1  0.903  0.721  0.612  1.0
  Se  Se13  1  0.097  0.779  0.112  1.0
  Se  Se14  1  0.097  0.279  0.388  1.0
  Se  Se15  1  0.903  0.221  0.888  1.0
[/CIF]
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The crystal structure described by SmCuSe2 crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 7-coordinate geometry to three equivalent Se(2) and four equivalent Se(1) atoms. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Sm(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SeSm4Cu trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_SmCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   7.139
_cell_length_c   7.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.463
_symmetry_Int_Tables_number   1
_cell_volume   350.379
_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
  Sm  Sm0  1  0.693  0.299  0.545  1.0
  Sm  Sm1  1  0.307  0.201  0.045  1.0
  Sm  Sm2  1  0.307  0.701  0.455  1.0
  Sm  Sm3  1  0.693  0.799  0.955  1.0
  Cu  Cu4  1  0.069  0.546  0.840  1.0
  Cu  Cu5  1  0.931  0.454  0.160  1.0
  Cu  Cu6  1  0.069  0.046  0.660  1.0
  Cu  Cu7  1  0.931  0.954  0.340  1.0
  Se  Se8  1  0.420  0.002  0.724  1.0
  Se  Se9  1  0.420  0.502  0.776  1.0
  Se  Se10  1  0.580  0.498  0.224  1.0
  Se  Se11  1  0.580  0.998  0.276  1.0
  Se  Se12  1  0.903  0.721  0.612  1.0
  Se  Se13  1  0.097  0.779  0.112  1.0
  Se  Se14  1  0.097  0.279  0.388  1.0
  Se  Se15  1  0.903  0.221  0.888  1.0
[/CIF]
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