data_CaFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   148.05
_cell_angle_beta   126.92
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Ni
_chemical_formula_sum   'Ca1 Fe2 Ni1'
_cell_volume   62.23
_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
  Ca  Ca0  1  0.0  0.0  0.74  1.0
  Fe  Fe1  1  0.46  0.0  0.34  1.0
  Fe  Fe2  1  0.0  0.0  0.23  1.0
  Ni  Ni3  1  0.46  0.0  0.22  1.0

data_CaFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.73
_cell_length_c   5.3
_cell_angle_alpha   116.54
_cell_angle_beta   105.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Ni
_chemical_formula_sum   'Ca1 Fe2 Ni1'
_cell_volume   62.23
_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
  Ca  Ca0  1  0.0  0.74  0.74  1.0
  Fe  Fe1  1  0.0  0.23  0.23  1.0
  Fe  Fe2  1  0.0  0.34  0.88  1.0
  Ni  Ni3  1  0.0  0.22  0.76  1.0

Ca Fe Fe Ni
Ca Fe Fe Ni 0 3 - o o 0 3 o o + 0 1 - o o 0 1 o o + 0 2 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 
CaFe2Ni crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to one Fe(1), four equivalent Fe(2), and one Ni(1) atom. The Ca(1)-Fe(1) bond length is 2.34 Å. There are a spread of Ca(1)-Fe(2) bond distances ranging from 2.57-3.40 Å. The Ca(1)-Ni(1) bond length is 2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Ca(1), one Fe(2), and one Ni(1) atom. The Fe(1)-Fe(2) bond length is 2.13 Å. The Fe(1)-Ni(1) bond length is 0.63 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Ca(1), one Fe(1), two equivalent Fe(2), and one Ni(1) atom. Both Fe(2)-Fe(2) bond lengths are 2.92 Å. The Fe(2)-Ni(1) bond length is 2.84 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ca(1), one Fe(1), and one Fe(2) atom.