data_NaTaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaP3
_chemical_formula_sum   'Na1 Ta1 P3'
_cell_volume   110.64
_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  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.85  0.0  0.44  1.0
  P  P1  1  0.85  0.0  0.0  1.0
  P  P2  1  0.42  0.99  0.44  1.0
  P  P3  1  0.42  0.01  0.44  1.0

data_NaTaP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   108.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaP3
_chemical_formula_sum   'Na1 Ta1 P3'
_cell_volume   110.64
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.44  0.85  0.0  1.0
  P  P2  1  0.0  0.85  0.0  1.0
  P  P3  1  0.44  0.42  0.01  1.0
  P  P4  1  0.44  0.42  0.99  1.0

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