data_Sr4CaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4CaNi
_chemical_formula_sum   'Sr4 Ca1 Ni1'
_cell_volume   293.11
_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
  Sr  Sr2  1  0.96  0.96  0.59  1.0
  Sr  Sr3  1  0.96  0.59  0.96  1.0
  Sr  Sr4  1  0.59  0.96  0.96  1.0
  Sr  Sr5  1  0.59  0.59  0.59  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.64  0.64  0.64  1.0

data_Sr4CaNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   18.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sr4CaNi
_chemical_formula_sum   'Sr12 Ca3 Ni3'
_cell_volume   879.33
_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
  Sr  Sr0  9  0.21  0.42  0.83  1.0
  Sr  Sr1  3  0.0  0.0  0.41  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.36  1.0

Sr Sr Sr Sr Ca Ni
Sr Sr Sr Sr Ca Ni 0 1 o o o 0 2 o o o 0 4 + + + 0 4 + + o 1 2 o o o 1 4 + + + 1 4 + o + 2 4 + + + 2 4 o + + 3 5 o o o 
Sr4CaNi crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), two equivalent Ca(1), and one Ni(1) atom. Both Sr(1)-Sr(1) bond lengths are 2.75 Å. Both Sr(1)-Sr(2) bond lengths are 4.10 Å. There is one shorter (3.43 Å) and one longer (4.09 Å) Sr(1)-Ca(1) bond length. The Sr(1)-Ni(1) bond length is 3.94 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to six equivalent Sr(1) and one Ni(1) atom. The Sr(2)-Ni(1) bond length is 0.88 Å. Ca(1) is bonded in a distorted hexagonal planar geometry to six equivalent Sr(1) atoms. Ni(1) is bonded in a single-bond geometry to one Sr(2) and three equivalent Sr(1) atoms.