data_Ca2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.37
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca2 Ni1 Br1'
_cell_volume   104.48
_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  0.04  0.19  0.93  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.93  1.0
  Br  Br0  1  0.04  0.19  0.0  1.0

data_Ca2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.37
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca2 Ni1 Br1'
_cell_volume   104.48
_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
  Ca  Ca1  1  0.04  0.19  0.93  1.0
  Ni  Ni2  1  0.0  0.0  0.93  1.0
  Br  Br3  1  0.04  0.19  0.0  1.0

Ca Ca Ni Br
Ca Ca Ni Br 0 3 o o + 1 2 o o - 
Ca2NiBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2NiBr cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Br(1) atom. The Ca(1)-Br(1) bond length is 0.40 Å. In the second Ca site, Ca(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one Br(1) atom. The Ca(2)-Ni(1) bond length is 0.40 Å. The Ca(2)-Br(1) bond length is 0.83 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ca(2) atom. Br(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(2) atom.