data_NaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   37.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoBr2
_chemical_formula_sum   'Na1 Co1 Br2'
_cell_volume   100.73
_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
  Na  Na3  1  0.0  0.0  0.06  1.0
  Co  Co2  1  0.2  0.0  0.49  1.0
  Br  Br0  1  0.2  0.0  0.76  1.0
  Br  Br1  1  0.0  0.0  0.52  1.0

data_NaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.41
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoBr2
_chemical_formula_sum   'Na1 Co1 Br2'
_cell_volume   100.73
_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
  Na  Na0  1  0.94  0.0  0.94  1.0
  Co  Co1  1  0.51  0.2  0.51  1.0
  Br  Br2  1  0.24  0.2  0.24  1.0
  Br  Br3  1  0.48  0.0  0.48  1.0

Na Co Br Br
Na Co Br Br 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 
NaCoBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaCoBr2 cluster. Na(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Na(1)-Br(1) bond length is 2.04 Å. Co(1) is bonded in a distorted single-bond geometry to one Br(1) and one Br(2) atom. The Co(1)-Br(1) bond length is 1.67 Å. The Co(1)-Br(2) bond length is 0.92 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one Co(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Co(1) atom.