data_ZrCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.26
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Br
_chemical_formula_sum   'Zr1 Co2 Br1'
_cell_volume   71.4
_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
  Zr  Zr3  1  0.43  0.63  0.13  1.0
  Co  Co1  1  0.72  0.63  0.65  1.0
  Co  Co2  1  0.1  0.0  0.46  1.0
  Br  Br0  1  0.02  0.0  0.95  1.0

data_ZrCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.26
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Br
_chemical_formula_sum   'Zr1 Co2 Br1'
_cell_volume   71.4
_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
  Zr  Zr0  1  0.43  0.63  0.13  1.0
  Co  Co1  1  0.1  0.0  0.46  1.0
  Co  Co2  1  0.72  0.63  0.65  1.0
  Br  Br3  1  0.02  0.0  0.95  1.0

Zr Co Co Br
ZrCo2Br crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 1-coordinate geometry to four equivalent Co(2) and one Br(1) atom. There are a spread of Zr(1)-Co(2) bond distances ranging from 2.96-3.45 Å. The Zr(1)-Br(1) bond length is 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to four equivalent Co(2) and one Br(1) atom. There are a spread of Co(1)-Co(2) bond distances ranging from 2.32-3.00 Å. The Co(1)-Br(1) bond length is 2.43 Å. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Co(1) atoms. Br(1) is bonded in a 1-coordinate geometry to one Zr(1) and one Co(1) atom.