data_BaCa4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa4B
_chemical_formula_sum   'Ba1 Ca4 B1'
_cell_volume   254.49
_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  Ba1  1  0.51  0.51  0.51  1.0
  Ca  Ca2  1  0.76  0.76  0.3  1.0
  Ca  Ca3  1  0.76  0.3  0.76  1.0
  Ca  Ca4  1  0.3  0.76  0.76  1.0
  Ca  Ca5  1  0.3  0.3  0.3  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaCa4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   17.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCa4B
_chemical_formula_sum   'Ba3 Ca12 B3'
_cell_volume   763.46
_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  0.49  1.0
  Ca  Ca1  9  0.18  0.82  0.06  1.0
  Ca  Ca2  3  0.0  0.0  0.7  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ba Ca Ca Ca Ca B
Ba Ca Ca Ca Ca B 0 3 o o o 0 2 o o o 0 1 o o o 0 4 o o o 1 5 + + o 1 4 + o o 1 4 o + o 2 5 + o + 2 4 + o o 2 4 o o + 3 5 o + + 3 4 o + o 3 4 o o + 4 5 o o + 4 5 o + o 4 5 + o o 
BaCa4B crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Ca(1) atoms. The Ba(1)-Ca(2) bond length is 3.81 Å. All Ba(1)-Ca(1) bond lengths are 2.51 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ca(2), and one B(1) atom. Both Ca(1)-Ca(2) bond lengths are 3.58 Å. The Ca(1)-B(1) bond length is 2.42 Å. In the second Ca site, Ca(2) is bonded to one Ba(1) and six equivalent Ca(1) atoms to form distorted corner-sharing CaBaCa6 hexagonal pyramids. B(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms.