data_NbCr4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr4Mo
_chemical_formula_sum   'Nb1 Cr4 Mo1'
_cell_volume   81.19
_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
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.3  0.3  0.58  1.0
  Cr  Cr1  1  0.3  0.58  0.3  1.0
  Cr  Cr2  1  0.58  0.3  0.3  1.0
  Cr  Cr3  1  0.58  0.58  0.58  1.0
  Mo  Mo4  1  0.16  0.16  0.16  1.0

data_NbCr4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbCr4Mo
_chemical_formula_sum   'Nb3 Cr12 Mo3'
_cell_volume   243.56
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  9  0.09  0.19  0.61  1.0
  Cr  Cr2  3  0.0  0.0  0.42  1.0
  Mo  Mo3  3  0.0  0.0  0.84  1.0

Nb Cr Cr Cr Cr Mo
Nb Cr Cr Cr Cr Mo 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 0 4 o - - 0 4 - o - 0 4 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 1 5 o o + 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 2 5 o + o 3 4 o o o 3 4 o o - 3 4 o - o 3 5 + o o 4 5 o o + 4 5 o + o 4 5 + o o 
NbMoCr4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted single-bond geometry to one Mo(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. The Nb(1)-Mo(1) bond length is 1.85 Å. All Nb(1)-Cr(1) bond lengths are 2.12 Å. All Nb(1)-Cr(2) bond lengths are 3.00 Å. Mo(1) is bonded in a distorted single-bond geometry to one Nb(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. All Mo(1)-Cr(1) bond lengths are 2.33 Å. All Mo(1)-Cr(2) bond lengths are 3.00 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Nb(1), one Mo(1), two equivalent Cr(1), and three equivalent Cr(2) atoms. Both Cr(1)-Cr(1) bond lengths are 1.37 Å. There is one shorter (2.38 Å) and two longer (3.04 Å) Cr(1)-Cr(2) bond lengths. In the second Cr site, Cr(2) is bonded in a 15-coordinate geometry to three equivalent Nb(1), three equivalent Mo(1), and nine equivalent Cr(1) atoms.