data_[Ni16B4P2]
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 [C2/m]
_cell_length_a [12.8460]
_cell_length_b [3.4996]
_cell_length_c [5.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni8B2P]
_chemical_formula_sum '[Ni16 B4 P2]'
_cell_volume [215.8144]
_cell_formula_units_Z [2]
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  4  0.0366  0.0000  0.7757  1.0
  Ni  Ni1  4  0.0951  0.5000  0.4656  1.0
  Ni  Ni2  4  0.1751  0.5000  0.9721  1.0
  Ni  Ni3  4  0.2056  0.0000  0.3257  1.0
  B  B4  4  0.1847  0.0000  0.7023  1.0
  P  P5  2  0.0000  0.5000  0.0000  1.0
]