data_Co2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co2 W1 Br1'
_cell_volume   62.22
_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
  Co  Co1  1  0.52  0.52  0.54  1.0
  Co  Co2  1  0.0  0.0  0.57  1.0
  W  W3  1  0.52  0.52  0.04  1.0
  Br  Br0  1  0.0  0.0  0.91  1.0

data_Co2WBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co4 W2 Br2'
_cell_volume   124.45
_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
  Co  Co0  2  0.0  0.0  0.57  1.0
  Co  Co1  2  0.02  0.5  0.54  1.0
  W  W2  2  0.02  0.5  0.04  1.0
  Br  Br3  2  0.0  0.0  0.91  1.0

Co Co W Br
Co Co W Br 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 1 3 o o o 2 3 o o - 2 3 o + - 2 3 + o - 2 3 + + - 
WCo2Br crystallizes in the monoclinic Cm space group. W(1) is bonded in a 4-coordinate geometry to one Co(1) and four equivalent Br(1) atoms. The W(1)-Co(1) bond length is 3.32 Å. There are a spread of W(1)-Br(1) bond distances ranging from 2.24-2.43 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one W(1) and four equivalent Co(2) atoms to form a mixture of distorted corner and edge-sharing CoCo4W square pyramids. There are a spread of Co(1)-Co(2) bond distances ranging from 2.07-2.27 Å. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to four equivalent Co(1) and one Br(1) atom. The Co(2)-Br(1) bond length is 2.25 Å. Br(1) is bonded in a 5-coordinate geometry to four equivalent W(1) and one Co(2) atom.