data_AsPW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   148.22
_cell_angle_beta   135.59
_cell_angle_gamma   55.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPW2
_chemical_formula_sum   'As1 P1 W2'
_cell_volume   62.34
_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  0.52  0.0  0.82  1.0
  P  P1  1  0.0  0.0  0.62  1.0
  W  W2  1  0.0  0.09  0.68  1.0
  W  W3  1  0.0  0.0  0.48  1.0

data_AsPW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.19
_cell_length_c   5.54
_cell_angle_alpha   112.2
_cell_angle_beta   105.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPW2
_chemical_formula_sum   'As1 P1 W2'
_cell_volume   62.34
_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  0.7  0.18  0.7  1.0
  P  P1  1  0.38  0.38  0.38  1.0
  W  W2  1  0.32  0.41  0.41  1.0
  W  W3  1  0.52  0.52  0.52  1.0

As P W W
As P W W 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 