data_WAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.67
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WAuSe2
_chemical_formula_sum   'W1 Au1 Se2'
_cell_volume   87.5
_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  W3  1  0.62  0.0  0.77  1.0
  Au  Au0  1  0.91  0.83  0.09  1.0
  Se  Se1  1  0.68  0.0  0.27  1.0
  Se  Se2  1  0.58  0.83  0.14  1.0

data_WAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.67
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WAuSe2
_chemical_formula_sum   'W1 Au1 Se2'
_cell_volume   87.5
_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  0.62  0.0  0.77  1.0
  Au  Au1  1  0.91  0.83  0.09  1.0
  Se  Se2  1  0.58  0.83  0.14  1.0
  Se  Se3  1  0.68  0.0  0.27  1.0

W Au Se Se
W Au Se Se 0 3 o - + 0 1 o - + 1 3 o o o 2 3 o - o 