The material described by CaNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiCa5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Ca6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Ca5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Ca5Ni7 cuboctahedra, faces with three equivalent Ni(3)Ca6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Ca5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Ca(1) and six equivalent Ni(1) atoms to form NiCa6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Ca5Ni7 cuboctahedra, edges with six equivalent Ni(3)Ca6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Ca5Ni7 cuboctahedra. is represented by the CIF file [CIF]
data_CaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   4.977
_cell_length_c   8.498
_cell_angle_alpha   72.971
_cell_angle_beta   72.971
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   171.562
_cell_formula_units_Z   3
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  0.140  0.140  0.579  1.0
  Ca  Ca1  1  0.860  0.860  0.421  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.083  0.580  0.757  1.0
  Ni  Ni4  1  0.580  0.580  0.757  1.0
  Ni  Ni5  1  0.580  0.083  0.757  1.0
  Ni  Ni6  1  0.917  0.420  0.243  1.0
  Ni  Ni7  1  0.420  0.420  0.243  1.0
  Ni  Ni8  1  0.420  0.917  0.243  1.0
  Ni  Ni9  1  0.333  0.333  0.002  1.0
  Ni  Ni10  1  0.667  0.667  0.998  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by CaNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiCa5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Ca6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Ca5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Ca5Ni7 cuboctahedra, faces with three equivalent Ni(3)Ca6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Ca5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Ca(1) and six equivalent Ni(1) atoms to form NiCa6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Ca5Ni7 cuboctahedra, edges with six equivalent Ni(3)Ca6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Ca5Ni7 cuboctahedra. is represented by the CIF file [CIF]
data_CaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   4.977
_cell_length_c   8.498
_cell_angle_alpha   72.971
_cell_angle_beta   72.971
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   171.562
_cell_formula_units_Z   3
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  0.140  0.140  0.579  1.0
  Ca  Ca1  1  0.860  0.860  0.421  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.083  0.580  0.757  1.0
  Ni  Ni4  1  0.580  0.580  0.757  1.0
  Ni  Ni5  1  0.580  0.083  0.757  1.0
  Ni  Ni6  1  0.917  0.420  0.243  1.0
  Ni  Ni7  1  0.420  0.420  0.243  1.0
  Ni  Ni8  1  0.420  0.917  0.243  1.0
  Ni  Ni9  1  0.333  0.333  0.002  1.0
  Ni  Ni10  1  0.667  0.667  0.998  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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