data_TiPW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.42
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   39.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPW2
_chemical_formula_sum   'Ti1 P1 W2'
_cell_volume   59.95
_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
  Ti  Ti1  1  0.95  0.0  0.98  1.0
  P  P0  1  0.65  0.0  0.06  1.0
  W  W2  1  0.33  0.0  0.06  1.0
  W  W3  1  0.42  0.0  0.09  1.0

data_TiPW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.42
_cell_length_c   4.81
_cell_angle_alpha   111.19
_cell_angle_beta   109.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPW2
_chemical_formula_sum   'Ti1 P1 W2'
_cell_volume   59.95
_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
  Ti  Ti0  1  0.0  0.98  0.95  1.0
  P  P1  1  0.0  0.06  0.65  1.0
  W  W2  1  0.0  0.06  0.33  1.0
  W  W3  1  0.0  0.09  0.42  1.0

Ti P W W
Ti P W W 0 1 o o + 0 2 + o + 1 3 o o o 2 3 o o o 