data_Ba2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AgBr
_chemical_formula_sum   'Ba2 Ag1 Br1'
_cell_volume   161.48
_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  Ba1  1  0.0  0.0  0.48  1.0
  Ba  Ba2  1  0.41  0.41  0.0  1.0
  Ag  Ag0  1  0.41  0.41  0.48  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_Ba2AgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AgBr
_chemical_formula_sum   'Ba4 Ag2 Br2'
_cell_volume   322.96
_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
  Ba  Ba0  2  0.0  0.0  0.48  1.0
  Ba  Ba1  2  0.41  0.0  0.0  1.0
  Ag  Ag2  2  0.41  0.0  0.48  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ba Ba Ag Br
Ba2AgBr crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ag(1) and two equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaAg4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are a spread of Ba(1)-Ag(1) bond distances ranging from 2.79-4.03 Å. There is one shorter (3.32 Å) and one longer (3.63 Å) Ba(1)-Br(1) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent Ag(1) and four equivalent Br(1) atoms. There is one shorter (3.32 Å) and one longer (3.63 Å) Ba(2)-Ag(1) bond length. There are a spread of Ba(2)-Br(1) bond distances ranging from 2.79-4.03 Å. Ag(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing AgBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. Br(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms.