data_CaGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Br
_chemical_formula_sum   'Ca1 Ga2 Br1'
_cell_volume   100.9
_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
  Ga  Ga2  1  0.53  0.25  0.83  1.0
  Ga  Ga3  1  0.53  0.75  0.83  1.0
  Br  Br0  1  0.06  0.0  0.0  1.0

data_CaGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   111.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Br
_chemical_formula_sum   'Ca1 Ga2 Br1'
_cell_volume   100.9
_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
  Ga  Ga1  1  0.83  0.53  0.25  1.0
  Ga  Ga2  1  0.83  0.53  0.75  1.0
  Br  Br3  1  0.0  0.06  0.0  1.0

Ca Ga Ga Br
CaGa2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaGa2Br cluster. Ca(1) is bonded in a single-bond geometry to one Ga(2) and one Br(1) atom. The Ca(1)-Ga(2) bond length is 2.49 Å. The Ca(1)-Br(1) bond length is 0.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Br(1) atom. The Ga(1)-Br(1) bond length is 2.49 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one Ca(1) atom. Br(1) is bonded in a single-bond geometry to one Ca(1) and one Ga(1) atom.