data_Cu4ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4ReSi
_chemical_formula_sum   'Cu4 Re1 Si1'
_cell_volume   75.68
_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
  Cu  Cu0  1  0.52  0.2  0.2  1.0
  Cu  Cu1  1  0.2  0.2  0.52  1.0
  Cu  Cu2  1  0.2  0.52  0.2  1.0
  Cu  Cu3  1  0.52  0.52  0.52  1.0
  Re  Re4  1  0.04  0.04  0.04  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

data_Cu4ReSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu4ReSi
_chemical_formula_sum   'Cu12 Re3 Si3'
_cell_volume   227.05
_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
  Cu  Cu0  9  0.11  0.21  0.7  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.48  1.0
  Re  Re3  3  0.0  0.0  0.96  1.0

Cu Cu Cu Cu Re Si
Cu Cu Cu Cu Re Si 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o o - 0 3 o - o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 - o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o + + 3 5 + o + 3 5 + + o 4 5 o o o 
ReCu4Si crystallizes in the trigonal R3m space group. Re(1) is bonded in a single-bond geometry to one Si(1) atom. The Re(1)-Si(1) bond length is 0.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), three equivalent Cu(2), and one Si(1) atom. Both Cu(1)-Cu(1) bond lengths are 1.53 Å. There is one shorter (2.65 Å) and two longer (2.79 Å) Cu(1)-Cu(2) bond lengths. The Cu(1)-Si(1) bond length is 1.89 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to nine equivalent Cu(1) atoms. Si(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Cu(1) atoms.