data_NbGeP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeP4
_chemical_formula_sum   'Nb1 Ge1 P4'
_cell_volume   92.23
_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  Nb1  1  0.79  0.79  0.79  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  P  P2  1  0.7  0.7  0.47  1.0
  P  P3  1  0.7  0.47  0.7  1.0
  P  P4  1  0.47  0.7  0.7  1.0
  P  P5  1  0.47  0.47  0.47  1.0

data_NbGeP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbGeP4
_chemical_formula_sum   'Nb3 Ge3 P12'
_cell_volume   276.7
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.21  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.15  0.08  0.38  1.0
  P  P3  3  0.0  0.0  0.53  1.0

Nb Ge P P P P
Nb Ge P P P P 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NbGeP4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 7-coordinate geometry to one Ge(1), three equivalent P(1), and three equivalent P(2) atoms. The Nb(1)-Ge(1) bond length is 2.57 Å. All Nb(1)-P(1) bond lengths are 2.20 Å. All Nb(1)-P(2) bond lengths are 2.93 Å. Ge(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent P(1) atoms. All Ge(1)-P(1) bond lengths are 2.31 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.03 Å. In the second P site, P(1) is bonded in a 4-coordinate geometry to one Nb(1), one Ge(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.17 Å.