data_TaSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiP2
_chemical_formula_sum   'Ta1 Si1 P2'
_cell_volume   62.42
_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
  Ta  Ta3  1  0.75  0.75  0.16  1.0
  Si  Si2  1  0.0  0.0  0.26  1.0
  P  P0  1  0.0  0.0  0.71  1.0
  P  P1  1  0.75  0.75  0.65  1.0

data_TaSiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSiP2
_chemical_formula_sum   'Ta2 Si2 P4'
_cell_volume   124.83
_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
  Ta  Ta0  2  0.25  0.5  0.16  1.0
  Si  Si1  2  0.0  0.0  0.26  1.0
  P  P2  2  0.0  0.0  0.71  1.0
  P  P3  2  0.25  0.5  0.65  1.0

Ta Si P P
TaSiP2 crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to one Si(1) and one P(1) atom. The Ta(1)-Si(1) bond length is 1.35 Å. The Ta(1)-P(1) bond length is 2.62 Å. Si(1) is bonded in a single-bond geometry to one Ta(1) and two equivalent P(1) atoms. There is one shorter (2.30 Å) and one longer (2.81 Å) Si(1)-P(1) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Ta(1), two equivalent Si(1), and three equivalent P(2) atoms. There is one shorter (1.29 Å) and two longer (2.78 Å) P(1)-P(2) bond lengths. In the second P site, P(2) is bonded in a 1-coordinate geometry to three equivalent P(1) atoms.