data_CaCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.17
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ni
_chemical_formula_sum   'Ca1 Cr2 Ni1'
_cell_volume   64.89
_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  0.19  0.0  0.88  1.0
  Cr  Cr1  1  0.99  0.59  0.49  1.0
  Cr  Cr2  1  0.43  0.0  0.61  1.0
  Ni  Ni3  1  0.82  0.59  0.02  1.0

data_CaCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.17
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ni
_chemical_formula_sum   'Ca1 Cr2 Ni1'
_cell_volume   64.89
_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  0.19  0.0  0.88  1.0
  Cr  Cr1  1  0.43  0.0  0.61  1.0
  Cr  Cr2  1  0.99  0.59  0.49  1.0
  Ni  Ni3  1  0.82  0.59  0.02  1.0

Ca Cr Cr Ni
Ca Cr Cr Ni 0 3 - - + 0 3 o - + 0 3 - o + 0 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 
CaCr2Ni crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent Cr(2) and four equivalent Ni(1) atoms. There is one shorter (1.95 Å) and one longer (2.84 Å) Ca(1)-Cr(2) bond length. There are a spread of Ca(1)-Ni(1) bond distances ranging from 2.04-2.80 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to three equivalent Cr(2) and one Ni(1) atom. There are a spread of Cr(1)-Cr(2) bond distances ranging from 2.01-2.40 Å. The Cr(1)-Ni(1) bond length is 3.14 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and three equivalent Cr(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Ca(1) and one Cr(1) atom.