The material described by ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cu(1) and eight equivalent Cu(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 14-coordinate geometry to six equivalent Sc(1) and eight equivalent Cu(2) atoms. In the second Cu site, Cu(2) is bonded to four equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuSc4Cu4 tetrahedra. is represented by the CIF card [CIF]
data_ScCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.293
_cell_length_b   4.292
_cell_length_c   4.290
_cell_angle_alpha   59.961
_cell_angle_beta   59.962
_cell_angle_gamma   59.918
_symmetry_Int_Tables_number   1
_cell_volume   55.828
_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
  Sc  Sc0  1  0.750  0.750  0.750  1.0
  Cu  Cu1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.000  1.000  1.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cu(1) and eight equivalent Cu(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 14-coordinate geometry to six equivalent Sc(1) and eight equivalent Cu(2) atoms. In the second Cu site, Cu(2) is bonded to four equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuSc4Cu4 tetrahedra. is represented by the CIF card [CIF]
data_ScCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.293
_cell_length_b   4.292
_cell_length_c   4.290
_cell_angle_alpha   59.961
_cell_angle_beta   59.962
_cell_angle_gamma   59.918
_symmetry_Int_Tables_number   1
_cell_volume   55.828
_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
  Sc  Sc0  1  0.750  0.750  0.750  1.0
  Cu  Cu1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.000  1.000  1.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
[/CIF]
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