data_Ba2NbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbP
_chemical_formula_sum   'Ba2 Nb1 P1'
_cell_volume   127.64
_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
  Ba  Ba0  1  0.86  0.91  0.25  1.0
  Ba  Ba1  1  0.86  0.09  0.25  1.0
  Nb  Nb2  1  0.72  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ba2NbP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.5
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2NbP
_chemical_formula_sum   'Ba2 Nb1 P1'
_cell_volume   127.68
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  2  0.25  0.09  0.86  1.0
  Nb  Nb1  1  0.0  0.0  0.72  1.0
  P  P2  1  0.0  0.0  0.0  1.0

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