data_[Nb6Fe6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1195]
_cell_length_b [3.6070]
_cell_length_c [10.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbFeP]
_chemical_formula_sum '[Nb6 Fe6 P6]'
_cell_volume [232.4740]
_cell_formula_units_Z [6]
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  2  0.0208  0.7500  0.7096  1
  Nb  Nb1  2  0.3500  0.2500  0.0780  1
  Nb  Nb2  2  0.4750  0.2500  0.3811  1
  Fe  Fe3  2  0.0100  0.7500  0.0896  1
  Fe  Fe4  2  0.1434  0.7500  0.4600  1
  Fe  Fe5  2  0.3577  0.2500  0.7941  1
  P  P6  2  0.2240  0.7500  0.9154  1
  P  P7  2  0.2250  0.2500  0.5786  1
  P  P8  2  0.2725  0.7500  0.2493  1
]