data_Ca2LaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaNi
_chemical_formula_sum   'Ca2 La1 Ni1'
_cell_volume   117.69
_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  0.76  0.76  0.66  1.0
  Ca  Ca1  1  0.76  0.76  0.79  1.0
  La  La2  1  0.0  0.0  0.73  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Ca2LaNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaNi
_chemical_formula_sum   'Ca4 La2 Ni2'
_cell_volume   235.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.26  0.5  0.66  1.0
  Ca  Ca1  2  0.26  0.5  0.79  1.0
  La  La2  2  0.0  0.0  0.73  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Ca Ca La Ni
Ca Ca La Ni 0 2 + + o 0 1 o o o 1 2 + + o 1 3 + + + 2 3 o o + 
Ca2LaNi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2LaNi clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2) and one La(1) atom. The Ca(1)-Ca(2) bond length is 1.23 Å. The Ca(1)-La(1) bond length is 1.33 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Ca(1), one La(1), and one Ni(1) atom. The Ca(2)-La(1) bond length is 1.33 Å. The Ca(2)-Ni(1) bond length is 2.29 Å. La(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ca(2) atom. Ni(1) is bonded in a distorted single-bond geometry to one Ca(2) atom.