data_BaRe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2P
_chemical_formula_sum   'Ba1 Re2 P1'
_cell_volume   71.53
_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
  Ba  Ba0  1  0.29  0.29  0.29  1.0
  Re  Re2  1  0.94  0.94  0.94  1.0
  Re  Re3  1  0.65  0.65  0.65  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_BaRe2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaRe2P
_chemical_formula_sum   'Ba3 Re6 P3'
_cell_volume   214.59
_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
  Ba  Ba0  3  0.0  0.0  0.71  1.0
  Re  Re1  3  0.0  0.0  0.06  1.0
  Re  Re2  3  0.0  0.0  0.35  1.0
  P  P3  3  0.0  0.0  -0.0  1.0

Ba Re Re P
BaRe2P crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent Re(1), four equivalent Re(2), and four equivalent P(1) atoms. All Ba(1)-Re(1) bond lengths are 2.70 Å. There are three shorter (2.70 Å) and one longer (4.02 Å) Ba(1)-Re(2) bond length. There are three shorter (2.73 Å) and one longer (3.36 Å) Ba(1)-P(1) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. The Re(1)-P(1) bond length is 0.66 Å. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1) atoms. P(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Re(1) atom.