data_SrZrScCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrScCu
_chemical_formula_sum   'Sr1 Zr1 Sc1 Cu1'
_cell_volume   97.64
_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
  Sr  Sr2  1  0.48  0.48  0.48  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.65  0.65  0.65  1.0

data_SrZrScCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrScCu
_chemical_formula_sum   'Sr3 Zr3 Sc3 Cu3'
_cell_volume   292.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sr  Sr0  3  0.0  0.0  0.52  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Sc  Sc2  3  0.0  0.0  -0.0  1.0
  Cu  Cu3  3  0.0  0.0  0.35  1.0

Sr Zr Sc Cu
SrScZrCu crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and one Cu(1) atom. All Sr(1)-Zr(1) bond lengths are 2.99 Å. The Sr(1)-Cu(1) bond length is 2.19 Å. Sc(1) is bonded to one Zr(1) and three equivalent Cu(1) atoms to form distorted ScZrCu3 trigonal pyramids that share corners with three equivalent Zr(1)Sr3ScCu trigonal bipyramids and corners with six equivalent Sc(1)ZrCu3 trigonal pyramids. The Sc(1)-Zr(1) bond length is 2.19 Å. All Sc(1)-Cu(1) bond lengths are 2.99 Å. Zr(1) is bonded to three equivalent Sr(1), one Sc(1), and one Cu(1) atom to form distorted ZrSr3ScCu trigonal bipyramids that share corners with six equivalent Zr(1)Sr3ScCu trigonal bipyramids and corners with three equivalent Sc(1)ZrCu3 trigonal pyramids. The Zr(1)-Cu(1) bond length is 2.19 Å. Cu(1) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sc(1), and one Zr(1) atom.