data_CaSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   4.76
_cell_angle_alpha   112.07
_cell_angle_beta   112.07
_cell_angle_gamma   107.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbBr2
_chemical_formula_sum   'Ca1 Sb1 Br2'
_cell_volume   123.13
_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  Ca2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.5  0.0  0.0  1.0
  Br  Br0  1  0.24  0.61  0.84  1.0
  Br  Br1  1  0.24  0.39  0.84  1.0

data_CaSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   5.42
_cell_length_c   5.93
_cell_angle_alpha   115.76
_cell_angle_beta   112.07
_cell_angle_gamma   93.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbBr2
_chemical_formula_sum   'Ca1 Sb1 Br2'
_cell_volume   123.13
_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  Ca0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.5  1.0
  Br  Br2  1  0.23  0.39  0.63  1.0
  Br  Br3  1  0.45  0.61  0.85  1.0

Ca Sb Br Br
Ca Sb Br Br 0 1 - o o 0 1 o o o 0 2 o - - 0 3 o o - 0 3 o o o 1 2 o - - 2 3 o o o 
CaSbBr2 crystallizes in the triclinic P1 space group. Ca(1) is bonded to two equivalent Sb(1), one Br(1), and two equivalent Br(2) atoms to form distorted corner-sharing CaSb2Br3 trigonal bipyramids. There is one shorter (2.94 Å) and one longer (2.99 Å) Ca(1)-Sb(1) bond length. The Ca(1)-Br(1) bond length is 3.07 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Ca(1)-Br(2) bond length. Sb(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Br(1) atom. The Sb(1)-Br(1) bond length is 1.99 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ca(1), one Sb(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.30 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Br(1) atom.