data_[Ni4B4P4]
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 [Cm]
_cell_length_a [7.8371]
_cell_length_b [3.2477]
_cell_length_c [5.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiBP]
_chemical_formula_sum '[Ni4 B4 P4]'
_cell_volume [135.5576]
_cell_formula_units_Z [4]
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  2  0.2240  0.5000  0.6823  1
  Ni  Ni1  2  0.4791  0.5000  0.4318  1
  B  B2  2  0.3622  0.0000  0.1173  1
  B  B3  2  0.4271  0.5000  0.0361  1
  P  P4  2  0.1110  0.0000  0.8667  1
  P  P5  2  0.2687  0.0000  0.4185  1
]