data_Cr4ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4ReMo
_chemical_formula_sum   'Cr4 Re1 Mo1'
_cell_volume   77.43
_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
  Cr  Cr0  1  0.54  0.54  0.23  1.0
  Cr  Cr1  1  0.23  0.23  0.23  1.0
  Cr  Cr2  1  0.54  0.23  0.54  1.0
  Cr  Cr3  1  0.23  0.54  0.54  1.0
  Re  Re5  1  0.69  0.69  0.69  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_Cr4ReMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4ReMo
_chemical_formula_sum   'Cr12 Re3 Mo3'
_cell_volume   232.28
_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
  Cr  Cr0  9  0.2  0.1  0.57  1.0
  Cr  Cr1  3  0.0  0.0  0.77  1.0
  Re  Re2  3  0.0  0.0  0.31  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Cr Cr Cr Cr Re Mo
Cr Cr Cr Cr Re Mo 0 2 o o o 0 3 o o o 0 1 + o o 0 1 o + o 0 1 o o o 0 4 o o - 0 5 + o o 0 5 o + o 1 5 o o o 1 5 o o + 1 5 + o o 1 5 o + o 1 3 o - o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o o - 1 2 o o o 1 4 - o o 1 4 o - o 1 4 o o - 2 3 o o o 2 4 o - o 2 5 + o o 2 5 o o + 3 4 - o o 3 5 o + o 3 5 o o + 4 5 + + o 4 5 + o + 4 5 o + + 
MoCr4Re crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 16-coordinate geometry to four equivalent Cr(2), nine equivalent Cr(1), and three equivalent Re(1) atoms. There is one shorter (2.69 Å) and three longer (3.02 Å) Mo(1)-Cr(2) bond lengths. There are six shorter (2.72 Å) and three longer (3.33 Å) Mo(1)-Cr(1) bond lengths. All Mo(1)-Re(1) bond lengths are 2.78 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1), two equivalent Cr(1), three equivalent Cr(2), and one Re(1) atom. Both Cr(1)-Cr(1) bond lengths are 1.47 Å. There is one shorter (2.54 Å) and two longer (2.88 Å) Cr(1)-Cr(2) bond lengths. The Cr(1)-Re(1) bond length is 2.11 Å. In the second Cr site, Cr(2) is bonded in a 16-coordinate geometry to four equivalent Mo(1), nine equivalent Cr(1), and three equivalent Re(1) atoms. All Cr(2)-Re(1) bond lengths are 3.15 Å. Re(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.