data_NaPF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.34
_cell_angle_alpha   95.78
_cell_angle_beta   115.57
_cell_angle_gamma   116.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPF3
_chemical_formula_sum   'Na1 P1 F3'
_cell_volume   108.11
_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
  Na  Na0  1  0.73  0.57  0.16  1.0
  P  P1  1  0.07  0.09  0.2  1.0
  F  F2  1  0.13  0.61  0.37  1.0
  F  F3  1  0.73  0.43  0.18  1.0
  F  F4  1  0.48  0.11  0.41  1.0

data_NaPF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.34
_cell_angle_alpha   95.78
_cell_angle_beta   115.57
_cell_angle_gamma   116.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPF3
_chemical_formula_sum   'Na1 P1 F3'
_cell_volume   108.11
_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
  Na  Na0  1  0.73  0.57  0.16  1.0
  P  P1  1  0.07  0.09  0.2  1.0
  F  F2  1  0.13  0.61  0.37  1.0
  F  F3  1  0.48  0.11  0.41  1.0
  F  F4  1  0.73  0.43  0.18  1.0

Na P F F F
Na P F F F 0 3 o o o 0 2 + o o 1 4 o o o 2 3 - o o 