data_BaCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba1 Ca3'
_cell_volume   184.98
_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  0.52  0.52  0.52  1.0
  Ca  Ca1  1  0.78  0.78  0.78  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.26  0.26  0.26  1.0

data_BaCa3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba3 Ca9'
_cell_volume   554.95
_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  0.48  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.22  1.0
  Ca  Ca3  3  0.0  0.0  0.74  1.0

Ba Ca Ca Ca
BaCa3 is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent Ca(2), four equivalent Ca(1), and four equivalent Ca(3) atoms. All Ba(1)-Ca(2) bond lengths are 4.33 Å. There are three shorter (3.86 Å) and one longer (4.09 Å) Ba(1)-Ca(1) bond length. There are three shorter (3.86 Å) and one longer (4.09 Å) Ba(1)-Ca(3) bond length. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent Ca(2) atoms. There is one shorter (3.39 Å) and three longer (4.12 Å) Ca(1)-Ca(2) bond lengths. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Ca(1), and four equivalent Ca(3) atoms. There are three shorter (3.86 Å) and one longer (4.09 Å) Ca(2)-Ca(3) bond length. In the third Ca site, Ca(3) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent Ca(2) atoms.