data_NbFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   141.16
_cell_angle_beta   141.16
_cell_angle_gamma   56.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeP2
_chemical_formula_sum   'Nb1 Fe1 P2'
_cell_volume   54.05
_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
  Nb  Nb1  1  0.0  0.72  0.28  1.0
  Fe  Fe0  1  0.0  0.0  0.57  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.72  0.0  0.28  1.0

data_NbFeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.17
_cell_angle_alpha   109.42
_cell_angle_beta   109.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeP2
_chemical_formula_sum   'Nb1 Fe1 P2'
_cell_volume   54.05
_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
  Nb  Nb0  1  0.44  0.72  0.44  1.0
  Fe  Fe1  1  0.43  0.0  0.43  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.72  0.0  0.44  1.0

Nb Fe P P
Nb Fe P P 0 1 o + o 0 2 o o o 0 2 o + + 0 2 o + o 1 3 - o o 1 2 o o + 1 2 o o o 2 3 - o - 2 3 - o o 2 3 o o o 