data_NiBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBP2
_chemical_formula_sum   'Ni1 B1 P2'
_cell_volume   45.5
_cell_formula_units_Z   1
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  Ni1  1  0.3  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P2  1  0.15  0.39  0.54  1.0
  P  P3  1  0.15  0.61  0.54  1.0

data_NiBP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   108.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBP2
_chemical_formula_sum   'Ni1 B1 P2'
_cell_volume   45.5
_cell_formula_units_Z   1
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  1  0.0  0.3  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.54  0.15  0.39  1.0
  P  P3  1  0.54  0.15  0.61  1.0

Ni B P P