data_BaCa2La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2La
_chemical_formula_sum   'Ba1 Ca2 La1'
_cell_volume   180.34
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.73  0.73  0.73  1.0
  Ca  Ca2  1  0.24  0.24  0.24  1.0
  La  La3  1  0.48  0.48  0.48  1.0

data_BaCa2La
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   15.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCa2La
_chemical_formula_sum   'Ba3 Ca6 La3'
_cell_volume   541.02
_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  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.27  1.0
  Ca  Ca2  3  0.0  0.0  0.76  1.0
  La  La3  3  0.0  0.0  0.52  1.0

Ba Ca Ca La
Ba Ca Ca La 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
BaCa2La is Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Ca(1), four equivalent Ca(2), and six equivalent La(1) atoms. There are three shorter (3.78 Å) and one longer (4.25 Å) Ba(1)-Ca(1) bond length. There is one shorter (3.76 Å) and three longer (3.93 Å) Ba(1)-Ca(2) bond lengths. There are three shorter (4.35 Å) and three longer (4.63 Å) Ba(1)-La(1) bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent Ba(1) and four equivalent La(1) atoms. There is one shorter (3.76 Å) and three longer (3.93 Å) Ca(1)-La(1) bond lengths. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to four equivalent Ba(1) and four equivalent La(1) atoms. There is one shorter (3.76 Å) and three longer (3.93 Å) Ca(2)-La(1) bond lengths. La(1) is bonded in a 8-coordinate geometry to six equivalent Ba(1), four equivalent Ca(1), and four equivalent Ca(2) atoms.