data_CaNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.16
_cell_angle_alpha   103.75
_cell_angle_beta   103.75
_cell_angle_gamma   30.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5
_chemical_formula_sum   'Ca1 Ni5'
_cell_volume   78.15
_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  0.15  0.0  0.04  1.0
  Ni  Ni1  1  0.09  0.0  0.18  1.0
  Ni  Ni2  1  0.18  0.0  0.93  1.0
  Ni  Ni3  1  0.19  0.0  0.72  1.0
  Ni  Ni4  1  0.54  0.0  0.41  1.0
  Ni  Ni5  1  0.9  0.0  0.64  1.0

data_CaNi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   5.1
_cell_length_c   6.16
_cell_angle_alpha   103.75
_cell_angle_beta   90.0
_cell_angle_gamma   105.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5
_chemical_formula_sum   'Ca1 Ni5'
_cell_volume   78.15
_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  0.85  0.96  1.0
  Ni  Ni1  1  0.0  0.1  0.36  1.0
  Ni  Ni2  1  0.0  0.46  0.59  1.0
  Ni  Ni3  1  0.0  0.81  0.28  1.0
  Ni  Ni4  1  0.0  0.82  0.07  1.0
  Ni  Ni5  1  0.0  0.91  0.82  1.0

Ca Ni Ni Ni Ni Ni
Ca Ni Ni Ni Ni Ni 0 2 o o - 0 1 o o o 1 4 o o o 2 3 o o o 3 5 - o o 4 5 o o o 
CaNi5 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a linear geometry to one Ni(1), one Ni(2), and one Ni(4) atom. The Ca(1)-Ni(1) bond length is 0.97 Å. The Ca(1)-Ni(2) bond length is 0.72 Å. The Ca(1)-Ni(4) bond length is 2.67 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Ca(1) and one Ni(4) atom. The Ni(1)-Ni(4) bond length is 2.39 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Ca(1) and one Ni(3) atom. The Ni(2)-Ni(3) bond length is 1.32 Å. In the third Ni site, Ni(3) is bonded in an L-shaped geometry to one Ni(2), one Ni(4), and one Ni(5) atom. The Ni(3)-Ni(4) bond length is 2.87 Å. The Ni(3)-Ni(5) bond length is 1.46 Å. In the fourth Ni site, Ni(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ni(1), one Ni(3), one Ni(5), and two equivalent Ni(4) atoms. The Ni(4)-Ni(5) bond length is 2.02 Å. Both Ni(4)-Ni(4) bond lengths are 2.66 Å. In the fifth Ni site, Ni(5) is bonded in a 2-coordinate geometry to one Ni(3) and one Ni(4) atom.