data_Nb2Si2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   153.06
_cell_angle_beta   153.06
_cell_angle_gamma   38.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Si2P
_chemical_formula_sum   'Nb2 Si2 P1'
_cell_volume   78.26
_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
  Nb  Nb0  1  0.0  0.0  0.24  1.0
  Nb  Nb1  1  0.0  0.0  0.46  1.0
  Si  Si3  1  0.0  0.69  0.42  1.0
  Si  Si4  1  0.69  0.0  0.42  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Nb2Si2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   109.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2Si2P
_chemical_formula_sum   'Nb4 Si4 P2'
_cell_volume   156.52
_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
  Nb  Nb0  2  0.24  0.0  0.24  1.0
  Nb  Nb1  2  0.46  0.0  0.46  1.0
  Si  Si2  4  0.08  0.35  0.73  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Nb Nb Si Si P
Nb Nb Si Si P 0 4 o o o 0 1 o o o 2 3 - + o 
Nb2Si2P crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted linear geometry to one Nb(2) and one P(1) atom. The Nb(1)-Nb(2) bond length is 1.54 Å. The Nb(1)-P(1) bond length is 1.76 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Si(1) atoms. Both Nb(2)-Si(1) bond lengths are 2.05 Å. Si(1) is bonded in a 6-coordinate geometry to one Nb(2), three equivalent Si(1), and two equivalent P(1) atoms. There is one shorter (1.48 Å) and two longer (2.56 Å) Si(1)-Si(1) bond lengths. There is one shorter (2.40 Å) and one longer (2.66 Å) Si(1)-P(1) bond length. P(1) is bonded in a distorted single-bond geometry to one Nb(1) and four equivalent Si(1) atoms.