data_CaNbP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbP2
_chemical_formula_sum   'Ca1 Nb1 P2'
_cell_volume   70.88
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.41  1.0
  P  P2  1  0.61  0.61  0.81  1.0
  P  P3  1  0.61  0.61  0.01  1.0

data_CaNbP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNbP2
_chemical_formula_sum   'Ca2 Nb2 P4'
_cell_volume   141.77
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.41  1.0
  P  P2  2  0.11  0.5  0.01  1.0
  P  P3  2  0.11  0.5  0.81  1.0

Ca Nb P P
CaNbP2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 1-coordinate geometry to one Nb(1), one P(1), and four equivalent P(2) atoms. The Ca(1)-Nb(1) bond length is 2.82 Å. The Ca(1)-P(1) bond length is 2.18 Å. There are a spread of Ca(1)-P(2) bond distances ranging from 1.77-2.79 Å. Nb(1) is bonded in a 7-coordinate geometry to one Ca(1), four equivalent Nb(1), one P(1), and one P(2) atom. All Nb(1)-Nb(1) bond lengths are 3.22 Å. The Nb(1)-P(1) bond length is 3.26 Å. The Nb(1)-P(2) bond length is 3.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ca(1), one Nb(1), and one P(2) atom. The P(1)-P(2) bond length is 1.35 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to four equivalent Ca(1), one Nb(1), and one P(1) atom.