data_Ni2BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   135.54
_cell_angle_beta   135.54
_cell_angle_gamma   64.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BP
_chemical_formula_sum   'Ni2 B1 P1'
_cell_volume   39.37
_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  0.64  0.0  0.83  1.0
  Ni  Ni2  1  0.0  0.0  0.66  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.64  0.83  1.0

data_Ni2BP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   4.33
_cell_angle_alpha   112.23
_cell_angle_beta   112.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BP
_chemical_formula_sum   'Ni2 B1 P1'
_cell_volume   39.37
_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  0.17  0.0  0.81  1.0
  Ni  Ni1  1  0.34  0.0  0.34  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.81  0.64  0.81  1.0

Ni Ni B P
Ni Ni B P 0 2 + o + 1 2 o o + 2 3 o - - 