data_BaCaTaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaTaNi
_chemical_formula_sum   'Ba1 Ca1 Ta1 Ni1'
_cell_volume   99.61
_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
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.52  0.52  0.52  1.0
  Ni  Ni2  1  0.68  0.68  0.68  1.0

data_BaCaTaNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaTaNi
_chemical_formula_sum   'Ba3 Ca3 Ta3 Ni3'
_cell_volume   298.84
_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
  Ba  Ba0  3  0.0  0.0  0.16  1.0
  Ca  Ca1  3  0.0  0.0  1.0  1.0
  Ta  Ta2  3  0.0  0.0  0.48  1.0
  Ni  Ni3  3  0.0  0.0  0.32  1.0

Ba Ca Ta Ni
Ba Ca Ta Ni 0 3 o o o 0 1 + + + 2 3 o o o 
BaCaTaNi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to one Ca(1) and one Ni(1) atom. The Ba(1)-Ca(1) bond length is 2.04 Å. The Ba(1)-Ni(1) bond length is 2.04 Å. Ca(1) is bonded to one Ba(1) and three equivalent Ni(1) atoms to form distorted CaBaNi3 trigonal pyramids that share  a cornercorner with one Ni(1)BaCa3Ta trigonal bipyramid and corners with six equivalent Ca(1)BaNi3 trigonal pyramids. All Ca(1)-Ni(1) bond lengths are 3.01 Å. Ta(1) is bonded in a 1-coordinate geometry to one Ni(1) atom. The Ta(1)-Ni(1) bond length is 2.04 Å. Ni(1) is bonded to one Ba(1), three equivalent Ca(1), and one Ta(1) atom to form distorted NiBaCa3Ta trigonal bipyramids that share corners with six equivalent Ni(1)BaCa3Ta trigonal bipyramids and  a cornercorner with one Ca(1)BaNi3 trigonal pyramid.