data_CaAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Br
_chemical_formula_sum   'Ca1 As2 Br1'
_cell_volume   98.16
_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  Ca3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.98  0.15  1.0
  As  As1  1  0.98  0.0  0.15  1.0
  Br  Br2  1  0.98  0.98  0.0  1.0

data_CaAs2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAs2Br
_chemical_formula_sum   'Ca2 As4 Br2'
_cell_volume   196.33
_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
  As  As1  4  0.49  0.49  0.15  1.0
  Br  Br2  2  0.48  0.5  0.0  1.0

Ca As As Br
CaAs2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaAs2Br clusters. Ca(1) is bonded in a single-bond geometry to two equivalent As(1) and one Br(1) atom. Both Ca(1)-As(1) bond lengths are 0.92 Å. The Ca(1)-Br(1) bond length is 0.14 Å. As(1) is bonded in a T-shaped geometry to one Ca(1), one As(1), and one Br(1) atom. The As(1)-As(1) bond length is 0.14 Å. The As(1)-Br(1) bond length is 0.92 Å. Br(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent As(1) atoms.