data_SrTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45
_cell_length_b   10.45
_cell_length_c   10.45
_cell_angle_alpha   17.38
_cell_angle_beta   17.38
_cell_angle_gamma   17.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTa2Br
_chemical_formula_sum   'Sr1 Ta2 Br1'
_cell_volume   88.87
_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  Sr1  1  0.0  0.0  0.43  1.0
  Ta  Ta2  1  0.0  0.0  0.8  1.0
  Ta  Ta3  1  0.0  0.0  0.07  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrTa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTa2Br
_chemical_formula_sum   'Sr2 Ta4 Br2'
_cell_volume   177.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sr0  2  0.0  0.0  0.57  1.0
  Ta  Ta1  2  0.0  0.0  0.2  1.0
  Ta  Ta2  2  0.0  0.0  0.93  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Sr Ta Ta Br
SrTa2Br crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six Sr(1,1); one Ta(1); and one Ta(2) atom to form a mixture of corner and edge-sharing SrSr6Ta2 hexagonal bipyramids. All Sr(1)-Sr(1,1) bond lengths are 3.16 Å. The Sr(1)-Ta(1) bond length is 3.82 Å. The Sr(1)-Ta(2) bond length is 3.82 Å. In the second Sr site, Sr(1) is bonded to six Sr(1,1); one Ta(1); and one Ta(2) atom to form a mixture of corner and edge-sharing SrSr6Ta2 hexagonal bipyramids. Both Sr(1)-Sr(1) bond lengths are 3.16 Å. The Sr(1)-Ta(1) bond length is 3.82 Å. The Sr(1)-Ta(2) bond length is 3.82 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one Sr(1) and one Br(1) atom. The Ta(1)-Br(1) bond length is 2.09 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Sr(1) and one Br(1) atom. The Ta(2)-Br(1) bond length is 0.72 Å. Br(1) is bonded in a distorted single-bond geometry to one Ta(1) and one Ta(2) atom.