data_Ca5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Br
_chemical_formula_sum   'Ca5 Br1'
_cell_volume   233.7
_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  0.42  0.0  0.09  1.0
  Ca  Ca2  1  0.09  0.89  0.09  1.0
  Ca  Ca3  1  0.79  0.83  0.09  1.0
  Ca  Ca4  1  0.3  0.91  0.0  1.0
  Ca  Ca5  1  0.0  0.81  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca5Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.18
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Br
_chemical_formula_sum   'Ca5 Br1'
_cell_volume   233.7
_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  0.3  0.91  1.0
  Ca  Ca1  1  -0.0  0.0  0.81  1.0
  Ca  Ca2  1  0.09  0.09  0.89  1.0
  Ca  Ca3  1  0.09  0.42  0.0  1.0
  Ca  Ca4  1  0.09  0.79  0.83  1.0
  Br  Br5  1  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ca Br
Ca5Br is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca5Br cluster. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(4) atom. The Ca(1)-Ca(4) bond length is 0.92 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Ca(4), one Ca(5), and one Br(1) atom. The Ca(2)-Ca(4) bond length is 1.46 Å. The Ca(2)-Ca(5) bond length is 0.80 Å. The Ca(2)-Br(1) bond length is 1.28 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one Br(1) atom. The Ca(3)-Br(1) bond length is 1.40 Å. In the fourth Ca site, Ca(4) is bonded in a water-like geometry to one Ca(1) and one Ca(2) atom. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Ca(2) and one Br(1) atom. The Ca(5)-Br(1) bond length is 1.23 Å. Br(1) is bonded in a distorted T-shaped geometry to one Ca(2), one Ca(3), and one Ca(5) atom.