data_Nb2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiP
_chemical_formula_sum   'Nb2 Ni1 P1'
_cell_volume   59.38
_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
  Nb  Nb0  1  0.88  0.0  0.7  1.0
  Nb  Nb1  1  0.88  0.0  0.34  1.0
  Ni  Ni2  1  0.0  0.0  0.52  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Nb2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiP
_chemical_formula_sum   'Nb2 Ni1 P1'
_cell_volume   59.38
_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
  Nb  Nb0  1  0.88  0.0  0.34  1.0
  Nb  Nb1  1  0.88  0.0  0.7  1.0
  Ni  Ni2  1  0.0  0.0  0.52  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Nb Nb Ni P
Nb Nb Ni P 0 2 + o o 0 3 + o + 1 2 + o o 1 3 + o o 