data_Mn4CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4CrNi
_chemical_formula_sum   'Mn4 Cr1 Ni1'
_cell_volume   68.1
_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
  Mn  Mn1  1  0.05  0.05  0.44  1.0
  Mn  Mn2  1  0.44  0.44  0.44  1.0
  Mn  Mn3  1  0.05  0.44  0.05  1.0
  Mn  Mn4  1  0.44  0.05  0.05  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.86  0.86  0.86  1.0

data_Mn4CrNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4CrNi
_chemical_formula_sum   'Mn12 Cr3 Ni3'
_cell_volume   204.31
_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
  Mn  Mn0  9  0.07  0.54  0.49  1.0
  Mn  Mn1  3  0.0  0.0  0.56  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.14  1.0

Mn Mn Mn Mn Cr Ni
Mn Mn Mn Mn Cr Ni 0 5 - - o 0 3 o o o 0 2 o o o 0 1 o - o 0 1 - o o 1 4 o o + 1 4 o + o 1 4 + o o 1 3 o o + 1 3 o + o 1 2 o o + 1 2 + o o 1 5 - o o 1 5 o - o 1 5 o o - 2 5 - o - 2 3 o o o 3 5 o - - 4 5 - - - 
CrMn4Ni crystallizes in the trigonal R3m space group. Cr(1) is bonded in a single-bond geometry to three equivalent Mn(2) and one Ni(1) atom. All Cr(1)-Mn(2) bond lengths are 2.89 Å. The Cr(1)-Ni(1) bond length is 1.55 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to two equivalent Mn(2) and one Ni(1) atom. Both Mn(1)-Mn(2) bond lengths are 2.45 Å. The Mn(1)-Ni(1) bond length is 1.62 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1) and six equivalent Mn(1) atoms. Ni(1) is bonded in a trigonal pyramidal geometry to one Cr(1) and three equivalent Mn(1) atoms.