data_PaTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaTi2Be
_chemical_formula_sum   'Pa1 Ti2 Be1'
_cell_volume   66.37
_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  Pa1  1  0.21  0.21  0.21  1.0
  Ti  Ti2  1  0.82  0.82  0.82  1.0
  Ti  Ti3  1  0.61  0.61  0.61  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_PaTi2Be
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaTi2Be
_chemical_formula_sum   'Pa3 Ti6 Be3'
_cell_volume   199.12
_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  0.79  1.0
  Ti  Ti1  3  0.0  0.0  0.18  1.0
  Ti  Ti2  3  0.0  0.0  0.39  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

Pa Ti Ti Be
BePaTi2 crystallizes in the trigonal R3m space group. Be(1) is bonded in a 2-coordinate geometry to four equivalent Pa(1), one Ti(1), and three equivalent Ti(2) atoms. There is one shorter (2.38 Å) and three longer (2.94 Å) Be(1)-Pa(1) bond lengths. The Be(1)-Ti(1) bond length is 2.00 Å. All Be(1)-Ti(2) bond lengths are 2.71 Å. Pa(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), three equivalent Ti(1), and three equivalent Ti(2) atoms. All Pa(1)-Ti(1) bond lengths are 2.71 Å. All Pa(1)-Ti(2) bond lengths are 2.71 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Be(1), three equivalent Pa(1), and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 2.38 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to three equivalent Be(1), three equivalent Pa(1), and one Ti(1) atom.