data_CaPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   143.69
_cell_angle_beta   132.49
_cell_angle_gamma   61.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2Br
_chemical_formula_sum   'Ca1 Pd2 Br1'
_cell_volume   79.77
_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
  Pd  Pd2  1  0.77  0.0  0.54  1.0
  Pd  Pd3  1  0.0  0.29  0.36  1.0
  Br  Br0  1  0.0  0.0  0.9  1.0

data_CaPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.59
_cell_length_c   5.69
_cell_angle_alpha   113.76
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2Br
_chemical_formula_sum   'Ca1 Pd2 Br1'
_cell_volume   79.77
_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
  Pd  Pd1  1  0.24  0.46  0.24  1.0
  Pd  Pd2  1  0.64  0.93  0.93  1.0
  Br  Br3  1  0.1  0.1  0.1  1.0

Ca Pd Pd Br
Ca Pd Pd Br 0 3 o o - 0 2 o o o 1 3 + o o 
CaPd2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaPd2Br cluster. Ca(1) is bonded in a distorted single-bond geometry to one Pd(2) and one Br(1) atom. The Ca(1)-Pd(2) bond length is 1.23 Å. The Ca(1)-Br(1) bond length is 0.57 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Br(1) atom. The Pd(1)-Br(1) bond length is 1.53 Å. In the second Pd site, Pd(2) is bonded in a single-bond geometry to one Ca(1) atom. Br(1) is bonded in a single-bond geometry to one Ca(1) and one Pd(1) atom.