data_W2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W2SeBr
_chemical_formula_sum   'W2 Se1 Br1'
_cell_volume   81.65
_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
  W  W2  1  0.65  0.0  0.52  1.0
  W  W3  1  0.0  0.0  0.54  1.0
  Se  Se1  1  0.0  0.0  0.89  1.0
  Br  Br0  1  0.65  0.0  0.31  1.0

data_W2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W2SeBr
_chemical_formula_sum   'W2 Se1 Br1'
_cell_volume   81.65
_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
  W  W0  1  0.0  0.0  0.54  1.0
  W  W1  1  0.65  0.0  0.52  1.0
  Se  Se2  1  0.0  0.0  0.89  1.0
  Br  Br3  1  0.65  0.0  0.31  1.0

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