data_As2WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.88
_cell_angle_alpha   104.51
_cell_angle_beta   104.51
_cell_angle_gamma   111.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WSe
_chemical_formula_sum   'As2 W1 Se1'
_cell_volume   73.47
_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
  As  As0  1  0.47  0.02  0.74  1.0
  As  As1  1  0.47  0.98  0.74  1.0
  W  W3  1  0.67  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_As2WSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   111.94
_cell_angle_beta   104.51
_cell_angle_gamma   104.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WSe
_chemical_formula_sum   'As2 W1 Se1'
_cell_volume   73.47
_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
  As  As0  1  0.74  0.47  0.02  1.0
  As  As1  1  0.74  0.47  0.98  1.0
  W  W2  1  0.0  0.67  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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