data_TbCrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCrNi2
_chemical_formula_sum   'Tb1 Cr1 Ni2'
_cell_volume   61.95
_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
  Tb  Tb3  1  0.14  0.14  0.14  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.57  0.57  0.57  1.0
  Ni  Ni2  1  0.71  0.71  0.71  1.0

data_TbCrNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbCrNi2
_chemical_formula_sum   'Tb3 Cr3 Ni6'
_cell_volume   185.85
_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
  Tb  Tb0  3  0.0  0.0  0.86  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.29  1.0
  Ni  Ni3  3  0.0  0.0  0.43  1.0

Tb Cr Ni Ni
Tb Cr Ni Ni 0 1 o o o 2 3 o o o 
TbCrNi2 crystallizes in the trigonal R3m space group. Tb(1) is bonded in a distorted single-bond geometry to one Cr(1) and three equivalent Ni(1) atoms. The Tb(1)-Cr(1) bond length is 1.53 Å. All Tb(1)-Ni(1) bond lengths are 2.77 Å. Cr(1) is bonded in a single-bond geometry to one Tb(1) and three equivalent Ni(1) atoms. All Cr(1)-Ni(1) bond lengths are 2.77 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to three equivalent Tb(1), three equivalent Cr(1), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 1.53 Å. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one Ni(1) atom.