data_Co2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   147.39
_cell_angle_beta   130.22
_cell_angle_gamma   60.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co2 W1 Br1'
_cell_volume   56.42
_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  0.18  0.42  1.0
  Co  Co2  1  0.0  0.0  0.2  1.0
  W  W3  1  0.0  0.18  0.07  1.0
  Br  Br0  1  0.0  0.0  0.69  1.0

data_Co2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.35
_cell_length_c   5.17
_cell_angle_alpha   114.89
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2WBr
_chemical_formula_sum   'Co2 W1 Br1'
_cell_volume   56.42
_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  0.2  0.2  1.0
  Co  Co1  1  0.82  0.24  0.24  1.0
  W  W2  1  0.82  0.89  0.89  1.0
  Br  Br3  1  0.0  0.69  0.69  1.0

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