data_CaHf4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf4Br
_chemical_formula_sum   'Ca1 Hf4 Br1'
_cell_volume   160.03
_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  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.43  0.43  0.19  1.0
  Hf  Hf3  1  0.43  0.19  0.43  1.0
  Hf  Hf4  1  0.19  0.43  0.43  1.0
  Hf  Hf5  1  0.19  0.19  0.19  1.0
  Br  Br0  1  0.46  0.46  0.46  1.0

data_CaHf4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHf4Br
_chemical_formula_sum   'Ca3 Hf12 Br3'
_cell_volume   480.08
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  9  0.16  0.08  0.65  1.0
  Hf  Hf2  3  0.0  0.0  0.81  1.0
  Br  Br3  3  0.0  0.0  0.54  1.0

Ca Hf Hf Hf Hf Br
CaHf4Br crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one Hf(2) and six equivalent Hf(1) atoms. The Ca(1)-Hf(2) bond length is 2.87 Å. All Ca(1)-Hf(1) bond lengths are 3.20 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Hf(2), two equivalent Hf(1), and one Br(1) atom. The Hf(1)-Hf(2) bond length is 2.47 Å. Both Hf(1)-Hf(1) bond lengths are 1.43 Å. The Hf(1)-Br(1) bond length is 1.91 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent Hf(1), and three equivalent Br(1) atoms. All Hf(2)-Br(1) bond lengths are 3.64 Å. Br(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms.