data_As2WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.77
_cell_angle_alpha   104.59
_cell_angle_beta   104.59
_cell_angle_gamma   39.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WSe
_chemical_formula_sum   'As2 W1 Se1'
_cell_volume   94.81
_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  0.67  0.0  0.96  1.0
  As  As1  1  0.78  0.0  0.18  1.0
  W  W3  1  0.21  0.0  0.52  1.0
  Se  Se2  1  0.37  0.0  0.65  1.0

data_As2WSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.79
_cell_length_c   6.77
_cell_angle_alpha   104.59
_cell_angle_beta   90.0
_cell_angle_gamma   109.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WSe
_chemical_formula_sum   'As2 W1 Se1'
_cell_volume   94.81
_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  0.0  0.22  0.82  1.0
  As  As1  1  0.0  0.33  0.04  1.0
  W  W2  1  0.0  0.79  0.48  1.0
  Se  Se3  1  0.0  0.63  0.35  1.0

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