data_GaCuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuRe
_chemical_formula_sum   'Ga1 Cu1 Re1'
_cell_volume   47.88
_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
  Ga  Ga1  1  0.44  0.44  0.44  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.88  0.88  0.88  1.0

data_GaCuRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaCuRe
_chemical_formula_sum   'Ga3 Cu3 Re3'
_cell_volume   143.64
_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
  Ga  Ga0  3  0.0  0.0  0.56  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.12  1.0

Ga Cu Re
ReCuGa crystallizes in the trigonal R3m space group. Re(1) is bonded to one Cu(1) and three equivalent Ga(1) atoms to form distorted ReGa3Cu tetrahedra that share corners with three equivalent Ga(1)Cu3Re3 octahedra, corners with three equivalent Cu(1)Ga3Re tetrahedra, corners with six equivalent Re(1)Ga3Cu tetrahedra, and edges with three equivalent Cu(1)Ga3Re tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Re(1)-Cu(1) bond length is 1.18 Å. All Re(1)-Ga(1) bond lengths are 2.59 Å. Cu(1) is bonded to one Re(1) and three equivalent Ga(1) atoms to form distorted CuGa3Re tetrahedra that share corners with three equivalent Ga(1)Cu3Re3 octahedra, corners with three equivalent Re(1)Ga3Cu tetrahedra, corners with six equivalent Cu(1)Ga3Re tetrahedra, and edges with three equivalent Re(1)Ga3Cu tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu(1)-Ga(1) bond lengths are 2.59 Å. Ga(1) is bonded to three equivalent Re(1) and three equivalent Cu(1) atoms to form distorted GaCu3Re3 octahedra that share corners with three equivalent Re(1)Ga3Cu tetrahedra, corners with three equivalent Cu(1)Ga3Re tetrahedra, and edges with six equivalent Ga(1)Cu3Re3 octahedra.