data_CoNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiSn2
_chemical_formula_sum   'Co1 Ni1 Sn2'
_cell_volume   63.42
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.17  0.17  0.17  1.0
  Sn  Sn2  1  0.75  0.75  0.75  1.0
  Sn  Sn3  1  0.58  0.58  0.58  1.0

data_CoNiSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoNiSn2
_chemical_formula_sum   'Co3 Ni3 Sn6'
_cell_volume   190.25
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.83  1.0
  Sn  Sn2  3  0.0  0.0  0.25  1.0
  Sn  Sn3  3  0.0  0.0  0.42  1.0

Co Ni Sn Sn
Co Ni Sn Sn 0 1 o o o 2 3 o o o 
CoNiSn2 crystallizes in the trigonal R3m space group. Co(1) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent Sn(2) atoms. The Co(1)-Ni(1) bond length is 1.81 Å. All Co(1)-Sn(2) bond lengths are 2.74 Å. Ni(1) is bonded in a distorted single-bond geometry to one Co(1) and three equivalent Sn(2) atoms. All Ni(1)-Sn(2) bond lengths are 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 1-coordinate geometry to one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.81 Å. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to three equivalent Co(1), three equivalent Ni(1), and one Sn(1) atom.