data_BaZrTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTa3
_chemical_formula_sum   'Ba1 Zr1 Ta3'
_cell_volume   136.92
_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  0.58  0.58  0.58  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.58  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.58  1.0
  Ta  Ta4  1  0.58  0.0  0.0  1.0

data_BaZrTa3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrTa3
_chemical_formula_sum   'Ba3 Zr3 Ta9'
_cell_volume   410.77
_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  0.58  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Ta  Ta2  9  0.05  0.53  0.53  1.0

Ba Zr Ta Ta Ta
Ba Zr Ta Ta Ta 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o + 0 4 o + o 0 4 o + + 0 1 + + + 1 4 - o o 1 2 o - o 1 3 o o - 
BaZrTa3 crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Ta(1) atoms to form distorted BaTa12 cuboctahedra that share corners with twelve equivalent Ba(1)Ta12 cuboctahedra, faces with six equivalent Ba(1)Ta12 cuboctahedra, and faces with eight equivalent Zr(1)Ta6 octahedra. There are a spread of Ba(1)-Ta(1) bond distances ranging from 3.08-4.21 Å. Zr(1) is bonded to six equivalent Ta(1) atoms to form ZrTa6 octahedra that share corners with six equivalent Zr(1)Ta6 octahedra and faces with eight equivalent Ba(1)Ta12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.18 Å) and three longer (2.97 Å) Zr(1)-Ta(1) bond lengths. Ta(1) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms.