data_[Ni3B3P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1960]
_cell_length_b [3.1960]
_cell_length_c [18.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NiBP2]
_chemical_formula_sum '[Ni3 B3 P6]'
_cell_volume [160.5223]
_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
[
  Ni  Ni0  3  0.0000  0.0000  0.4333  1
  B  B1  3  0.0000  0.0000  0.9363  1
  P  P2  3  0.0000  0.0000  0.3054  1
  P  P3  3  0.0000  0.0000  0.8292  1
]