data_BaSr4Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr4Ta
_chemical_formula_sum   'Ba1 Sr4 Ta1'
_cell_volume   279.91
_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  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.48  0.48  0.91  1.0
  Sr  Sr2  1  0.48  0.91  0.48  1.0
  Sr  Sr3  1  0.91  0.48  0.48  1.0
  Sr  Sr4  1  0.91  0.91  0.91  1.0
  Ta  Ta5  1  0.79  0.79  0.79  1.0

data_BaSr4Ta
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   17.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSr4Ta
_chemical_formula_sum   'Ba3 Sr12 Ta3'
_cell_volume   839.72
_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  0.0  1.0
  Sr  Sr1  9  0.05  0.52  0.05  1.0
  Sr  Sr2  3  0.0  0.0  0.09  1.0
  Ta  Ta3  3  0.0  0.0  0.21  1.0

Ba Sr Sr Sr Sr Ta
BaSr4Ta crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one Sr(2) and six equivalent Sr(1) atoms. The Ba(1)-Sr(2) bond length is 1.69 Å. All Ba(1)-Sr(1) bond lengths are 3.78 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Sr(2), four equivalent Sr(1), and one Ta(1) atom. Both Sr(1)-Sr(2) bond lengths are 3.78 Å. There are two shorter (3.15 Å) and two longer (4.20 Å) Sr(1)-Sr(1) bond lengths. The Sr(1)-Ta(1) bond length is 3.52 Å. In the second Sr site, Sr(2) is bonded in a linear geometry to one Ba(1), six equivalent Sr(1), and one Ta(1) atom. The Sr(2)-Ta(1) bond length is 2.13 Å. Ta(1) is bonded in a distorted single-bond geometry to one Sr(2) and three equivalent Sr(1) atoms.