data_CaMnNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71
_cell_length_b   8.71
_cell_length_c   8.71
_cell_angle_alpha   18.11
_cell_angle_beta   18.11
_cell_angle_gamma   18.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnNi2
_chemical_formula_sum   'Ca1 Mn1 Ni2'
_cell_volume   55.76
_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  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.85  1.0
  Ni  Ni2  1  0.0  0.0  0.54  1.0
  Ni  Ni3  1  0.0  0.0  0.16  1.0

data_CaMnNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   100.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnNi2
_chemical_formula_sum   'Ca2 Mn2 Ni4'
_cell_volume   111.53
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.15  1.0
  Ni  Ni2  2  0.0  0.0  0.46  1.0
  Ni  Ni3  2  0.0  0.0  0.84  1.0

Ca Mn Ni Ni
Ca Mn Ni Ni 0 1 o o - 0 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
CaMnNi2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaMnNi2 clusters. Ca(1) is bonded in a linear geometry to one Mn(1) and one Ni(2) atom. The Ca(1)-Mn(1) bond length is 1.31 Å. The Ca(1)-Ni(2) bond length is 1.36 Å. Mn(1) is bonded in a single-bond geometry to one Ca(1) and one Ni(1) atom. The Mn(1)-Ni(1) bond length is 2.68 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Mn(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Ca(1) atom.