data_PaNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaNb2Cr
_chemical_formula_sum   'Pa1 Nb2 Cr1'
_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
  Pa  Pa3  1  0.28  0.28  0.28  1.0
  Nb  Nb1  1  0.93  0.93  0.93  1.0
  Nb  Nb2  1  0.64  0.64  0.64  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_PaNb2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaNb2Cr
_chemical_formula_sum   'Pa3 Nb6 Cr3'
_cell_volume   212.64
_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
  Pa  Pa0  3  0.0  0.0  0.72  1.0
  Nb  Nb1  3  0.0  0.0  0.07  1.0
  Nb  Nb2  3  0.0  0.0  0.36  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Pa Nb Nb Cr
Pa Nb Nb Cr 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o + + 2 3 + o + 2 3 + + o 
PaNb2Cr crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), four equivalent Nb(2), and four equivalent Cr(1) atoms. All Pa(1)-Nb(1) bond lengths are 2.70 Å. There are three shorter (2.70 Å) and one longer (4.07 Å) Pa(1)-Nb(2) bond length. There are three shorter (2.74 Å) and one longer (3.24 Å) Pa(1)-Cr(1) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to three equivalent Pa(1), four equivalent Nb(2), and one Cr(1) atom. There are three shorter (2.74 Å) and one longer (3.24 Å) Nb(1)-Nb(2) bond length. The Nb(1)-Cr(1) bond length is 0.83 Å. In the second Nb site, Nb(2) is bonded in a 11-coordinate geometry to four equivalent Pa(1), four equivalent Nb(1), and three equivalent Cr(1) atoms. All Nb(2)-Cr(1) bond lengths are 2.70 Å. Cr(1) is bonded in a single-bond geometry to four equivalent Pa(1), one Nb(1), and three equivalent Nb(2) atoms.