data_MnCoNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCoNi2
_chemical_formula_sum   'Mn1 Co1 Ni2'
_cell_volume   44.55
_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  0.0  0.0  0.0  1.0
  Co  Co0  1  0.41  0.41  0.41  1.0
  Ni  Ni2  1  0.22  0.22  0.22  1.0
  Ni  Ni3  1  0.81  0.81  0.81  1.0

data_MnCoNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCoNi2
_chemical_formula_sum   'Mn3 Co3 Ni6'
_cell_volume   133.66
_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  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.59  1.0
  Ni  Ni2  3  0.0  0.0  0.19  1.0
  Ni  Ni3  3  0.0  0.0  0.78  1.0

Mn Co Ni Ni
MnCoNi2 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 2-coordinate geometry to three equivalent Co(1), one Ni(1), and one Ni(2) atom. All Mn(1)-Co(1) bond lengths are 2.41 Å. The Mn(1)-Ni(1) bond length is 2.15 Å. The Mn(1)-Ni(2) bond length is 1.82 Å. Co(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1), one Ni(1), and three equivalent Ni(2) atoms. The Co(1)-Ni(1) bond length is 1.82 Å. All Co(1)-Ni(2) bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted linear geometry to one Mn(1) and one Co(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Mn(1) and three equivalent Co(1) atoms.