data_BaNaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaP2
_chemical_formula_sum   'Ba1 Na1 P2'
_cell_volume   97.42
_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  0.83  0.83  0.83  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.48  0.48  0.48  1.0
  P  P3  1  0.65  0.65  0.65  1.0

data_BaNaP2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaP2
_chemical_formula_sum   'Ba3 Na3 P6'
_cell_volume   292.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.17  1.0
  Na  Na1  3  0.0  0.0  1.0  1.0
  P  P2  3  0.0  0.0  0.35  1.0
  P  P3  3  0.0  0.0  0.52  1.0

Ba Na P P
Ba Na P P 0 3 o o o 0 1 + + + 2 3 o o o 
NaBaP2 crystallizes in the trigonal R3m space group. Na(1) is bonded to one Ba(1) and three equivalent P(2) atoms to form NaBaP3 trigonal pyramids that share corners with six equivalent Na(1)BaP3 trigonal pyramids and edges with three equivalent P(1)Ba3P trigonal pyramids. The Na(1)-Ba(1) bond length is 2.20 Å. All Na(1)-P(2) bond lengths are 2.99 Å. Ba(1) is bonded in a distorted single-bond geometry to one Na(1), one P(2), and three equivalent P(1) atoms. The Ba(1)-P(2) bond length is 2.20 Å. All Ba(1)-P(1) bond lengths are 2.99 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ba(1) and one P(2) atom to form distorted PBa3P trigonal pyramids that share corners with six equivalent P(1)Ba3P trigonal pyramids and edges with three equivalent Na(1)BaP3 trigonal pyramids. The P(1)-P(2) bond length is 2.20 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Ba(1), and one P(1) atom.