data_CaSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   145.69
_cell_angle_beta   145.69
_cell_angle_gamma   49.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Br
_chemical_formula_sum   'Ca1 Sb2 Br1'
_cell_volume   119.2
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.13  0.0  0.28  1.0
  Sb  Sb3  1  0.0  0.13  0.28  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_CaSb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   114.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSb2Br
_chemical_formula_sum   'Ca2 Sb4 Br2'
_cell_volume   238.4
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Sb  Sb1  4  0.22  0.07  0.15  1.0
  Br  Br2  2  0.06  0.5  0.56  1.0

Ca Sb Sb Br
Ca Sb Sb Br 0 2 o o o 0 1 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 
CaSb2Br crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 5-coordinate geometry to four equivalent Sb(1) and one Br(1) atom. There are two shorter (1.37 Å) and two longer (3.54 Å) Ca(1)-Sb(1) bond lengths. The Ca(1)-Br(1) bond length is 3.15 Å. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Sb(1), and one Br(1) atom. The Sb(1)-Sb(1) bond length is 0.79 Å. The Sb(1)-Br(1) bond length is 2.87 Å. Br(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Sb(1) atoms.