data_[Nb3Ni9P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9085]
_cell_length_b [3.5683]
_cell_length_c [10.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbNi3P2]
_chemical_formula_sum '[Nb3 Ni9 P6]'
_cell_volume [221.2045]
_cell_formula_units_Z [3]
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  0.2921  0.5000  0.7059  1.0
  Nb  Nb1  1  0.3065  0.5000  0.2939  1.0
  Nb  Nb2  1  0.8002  0.5000  0.1996  1.0
  Ni  Ni3  1  0.1091  0.0000  0.8691  1.0
  Ni  Ni4  1  0.1329  0.0000  0.1126  1.0
  Ni  Ni5  1  0.2457  0.0000  0.4980  1.0
  Ni  Ni6  1  0.3941  0.5000  0.9831  1.0
  Ni  Ni7  1  0.6307  0.0000  0.6352  1.0
  Ni  Ni8  1  0.6478  0.0000  0.3879  1.0
  Ni  Ni9  1  0.7407  0.0000  0.9956  1.0
  Ni  Ni10  1  0.7867  0.5000  0.8054  1.0
  Ni  Ni11  1  0.9003  0.5000  0.5261  1.0
  P  P12  1  0.0024  0.5000  0.9909  1.0
  P  P13  1  0.0053  0.0000  0.3336  1.0
  P  P14  1  0.4995  0.0000  0.1573  1.0
  P  P15  1  0.5001  0.0000  0.8379  1.0
  P  P16  1  0.5133  0.5000  0.5051  1.0
  P  P17  1  0.9929  0.0000  0.6627  1.0
]