data_Co2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   146.74
_cell_angle_beta   126.87
_cell_angle_gamma   64.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co2 W1 Br1'
_cell_volume   55.25
_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  0.0  0.25  0.22  1.0
  Co  Co2  1  0.44  0.0  0.05  1.0
  W  W3  1  0.0  0.0  0.26  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Co2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.5
_cell_length_c   5.03
_cell_angle_alpha   116.56
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co2 W1 Br1'
_cell_volume   55.25
_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  Co0  1  0.0  0.05  0.61  1.0
  Co  Co1  1  0.75  0.97  0.97  1.0
  W  W2  1  0.0  0.26  0.26  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Co Co W Br
Co Co W Br 0 3 o o o 0 1 o + + 0 1 o o o 0 2 o o o 1 3 o o o 1 2 + o o 2 3 o o o 