data_YbInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbInCu4
_chemical_formula_sum   'Yb1 In1 Cu4'
_cell_volume   92.35
_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
  Yb  Yb0  1  0.79  0.79  0.79  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.69  0.49  0.69  1.0
  Cu  Cu3  1  0.49  0.69  0.69  1.0
  Cu  Cu4  1  0.49  0.49  0.49  1.0
  Cu  Cu5  1  0.69  0.69  0.49  1.0

data_YbInCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbInCu4
_chemical_formula_sum   'Yb3 In3 Cu12'
_cell_volume   277.04
_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
  Yb  Yb0  3  0.0  0.0  0.21  1.0
  In  In1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.13  0.07  0.38  1.0
  Cu  Cu3  3  0.0  0.0  0.51  1.0

Yb In Cu Cu Cu Cu
Yb In Cu Cu Cu Cu 0 5 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 5 - - o 1 2 - o - 1 3 o - - 2 3 o o o 2 5 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
YbInCu4 crystallizes in the trigonal R3m space group. Yb(1) is bonded in a 7-coordinate geometry to three equivalent Cu(2), six equivalent Cu(1), and one In(1) atom. All Yb(1)-Cu(2) bond lengths are 2.95 Å. There are three shorter (2.22 Å) and three longer (3.08 Å) Yb(1)-Cu(1) bond lengths. The Yb(1)-In(1) bond length is 2.56 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent Yb(1) and three equivalent Cu(1) atoms. All Cu(2)-Cu(1) bond lengths are 1.77 Å. In the second Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Yb(1), one Cu(2), two equivalent Cu(1), and one In(1) atom. Both Cu(1)-Cu(1) bond lengths are 1.02 Å. The Cu(1)-In(1) bond length is 2.41 Å. In(1) is bonded in a 4-coordinate geometry to one Yb(1) and three equivalent Cu(1) atoms.