data_Ba2AlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   138.0
_cell_angle_beta   138.0
_cell_angle_gamma   60.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlP
_chemical_formula_sum   'Ba2 Al1 P1'
_cell_volume   128.45
_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  Ba1  1  0.37  0.0  0.85  1.0
  Ba  Ba2  1  0.0  0.0  0.71  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.37  0.85  1.0

data_Ba2AlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.62
_cell_angle_alpha   111.0
_cell_angle_beta   111.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlP
_chemical_formula_sum   'Ba2 Al1 P1'
_cell_volume   128.45
_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  0.71  0.71  0.71  1.0
  Ba  Ba1  1  0.85  0.48  0.48  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.48  0.85  0.48  1.0

Ba Ba Al P
Ba Ba Al P 0 1 o o o 1 3 o o o 1 2 o o + 
Ba2AlP crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ba(2), one Al(1), and three equivalent P(1) atoms. The Ba(1)-Ba(2) bond length is 1.86 Å. The Ba(1)-Al(1) bond length is 3.50 Å. There is one shorter (2.50 Å) and two longer (3.46 Å) Ba(1)-P(1) bond lengths. In the second Ba site, Ba(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(1), and one P(1) atom. The Ba(2)-Al(1) bond length is 1.94 Å. The Ba(2)-P(1) bond length is 1.86 Å. Al(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Ba(2) atom. P(1) is bonded in a distorted single-bond geometry to one Ba(2) and three equivalent Ba(1) atoms.