data_Ba2SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiP
_chemical_formula_sum   'Ba2 Si1 P1'
_cell_volume   123.29
_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  0.0  0.65  0.19  1.0
  Ba  Ba1  1  0.65  0.0  0.19  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  P  P2  1  0.65  0.65  0.0  1.0

data_Ba2SiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SiP
_chemical_formula_sum   'Ba4 Si2 P2'
_cell_volume   246.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.33  0.33  0.19  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.15  0.5  0.0  1.0

Ba Ba Si P
Ba Ba Si P 0 3 - o o 0 2 o + o 1 3 o - o 1 2 + o o 
Ba2SiP is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2SiP clusters. Ba(1) is bonded in a distorted L-shaped geometry to one Si(1) and one P(1) atom. The Ba(1)-Si(1) bond length is 2.01 Å. The Ba(1)-P(1) bond length is 2.01 Å. Si(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1) atoms. P(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1) atoms.