data_SmZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmZrCu2
_chemical_formula_sum   'Sm1 Zr1 Cu2'
_cell_volume   76.46
_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
  Sm  Sm2  1  0.37  0.37  0.37  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.05  0.05  0.05  1.0
  Cu  Cu1  1  0.68  0.68  0.68  1.0

data_SmZrCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmZrCu2
_chemical_formula_sum   'Sm3 Zr3 Cu6'
_cell_volume   229.39
_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
  Sm  Sm0  3  0.0  0.0  0.63  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.32  1.0
  Cu  Cu3  3  0.0  0.0  0.95  1.0

Sm Zr Cu Cu
Sm Zr Cu Cu 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o - - 2 3 - o - 2 3 - - o 
SmZrCu2 crystallizes in the trigonal R3m space group. Sm(1) is bonded in a 11-coordinate geometry to three equivalent Zr(1), four equivalent Cu(1), and four equivalent Cu(2) atoms. All Sm(1)-Zr(1) bond lengths are 2.78 Å. There are three shorter (2.76 Å) and one longer (3.68 Å) Sm(1)-Cu(1) bond length. There are three shorter (2.76 Å) and one longer (3.68 Å) Sm(1)-Cu(2) bond length. Zr(1) is bonded in a single-bond geometry to three equivalent Sm(1), one Cu(1), and four equivalent Cu(2) atoms. The Zr(1)-Cu(1) bond length is 0.62 Å. There are three shorter (2.76 Å) and one longer (3.68 Å) Zr(1)-Cu(2) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to four equivalent Sm(1), one Zr(1), and three equivalent Cu(2) atoms. All Cu(1)-Cu(2) bond lengths are 2.78 Å. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to four equivalent Sm(1), four equivalent Zr(1), and three equivalent Cu(1) atoms.