data_BaCaLaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaLaBi
_chemical_formula_sum   'Ba1 Ca1 La1 Bi1'
_cell_volume   175.1
_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  0.66  0.66  0.66  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.44  0.44  0.44  1.0
  Bi  Bi1  1  0.22  0.22  0.22  1.0

data_BaCaLaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaLaBi
_chemical_formula_sum   'Ba3 Ca3 La3 Bi3'
_cell_volume   525.3
_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  0.34  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  La  La2  3  0.0  0.0  0.56  1.0
  Bi  Bi3  3  0.0  0.0  0.78  1.0

Ba Ca La Bi
Ba Ca La Bi 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
BaCaLaBi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent La(1), and three equivalent Bi(1) atoms. All Ba(1)-Ca(1) bond lengths are 3.63 Å. There is one shorter (3.39 Å) and three longer (4.02 Å) Ba(1)-La(1) bond lengths. All Ba(1)-Bi(1) bond lengths are 3.98 Å. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), three equivalent La(1), and one Bi(1) atom. All Ca(1)-La(1) bond lengths are 3.98 Å. The Ca(1)-Bi(1) bond length is 3.39 Å. La(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Ca(1), and four equivalent Bi(1) atoms. There is one shorter (3.39 Å) and three longer (4.02 Å) La(1)-Bi(1) bond lengths. Bi(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Ca(1), and four equivalent La(1) atoms.