data_CaY4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY4Ni
_chemical_formula_sum   'Ca1 Y4 Ni1'
_cell_volume   193.29
_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
  Y  Y2  1  0.44  0.44  0.74  1.0
  Y  Y3  1  0.44  0.74  0.44  1.0
  Y  Y4  1  0.74  0.44  0.44  1.0
  Y  Y5  1  0.74  0.74  0.74  1.0
  Ni  Ni1  1  0.29  0.29  0.29  1.0

data_CaY4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   15.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaY4Ni
_chemical_formula_sum   'Ca3 Y12 Ni3'
_cell_volume   579.87
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Y  Y1  9  0.1  0.2  0.46  1.0
  Y  Y2  3  0.0  0.0  0.26  1.0
  Ni  Ni3  3  0.0  0.0  0.71  1.0

Ca Y Y Y Y Ni
Ca Y Y Y Y Ni 0 4 - - - 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 3 - o o 0 2 - - o 0 2 o - - 0 2 o - o 0 1 - o - 0 1 o - - 0 1 o o - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 1 5 o o + 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 2 5 o + o 3 4 o o o 3 4 o o - 3 4 o - o 3 5 + o o 4 5 o o + 4 5 o + o 4 5 + o o 
CaY4Ni crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Y(2), nine equivalent Y(1), and three equivalent Ni(1) atoms. There are three shorter (3.91 Å) and one longer (4.20 Å) Ca(1)-Y(2) bond length. There are six shorter (3.90 Å) and three longer (4.22 Å) Ca(1)-Y(1) bond lengths. All Ca(1)-Ni(1) bond lengths are 3.80 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), two equivalent Y(1), three equivalent Y(2), and one Ni(1) atom. Both Y(1)-Y(1) bond lengths are 1.91 Å. There is one shorter (3.30 Å) and two longer (3.99 Å) Y(1)-Y(2) bond lengths. The Y(1)-Ni(1) bond length is 2.99 Å. In the second Y site, Y(2) is bonded in a 13-coordinate geometry to four equivalent Ca(1) and nine equivalent Y(1) atoms. Ni(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca(1) and three equivalent Y(1) atoms.