data_BaNaLaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaLaY
_chemical_formula_sum   'Ba1 Na1 La1 Y1'
_cell_volume   160.43
_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  0.47  0.47  0.47  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  La  La1  1  0.31  0.31  0.31  1.0
  Y  Y3  1  0.16  0.16  0.16  1.0

data_BaNaLaY
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   14.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaLaY
_chemical_formula_sum   'Ba3 Na3 La3 Y3'
_cell_volume   481.3
_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  0.53  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  La  La2  3  0.0  0.0  0.69  1.0
  Y  Y3  3  0.0  0.0  0.84  1.0

Ba Na La Y
Ba Na La Y 0 2 o o o 1 3 o o o 2 3 o o o 
NaBaLaY crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Y(1) atom. The Na(1)-Y(1) bond length is 2.34 Å. Ba(1) is bonded to one La(1) and three equivalent Y(1) atoms to form distorted BaLaY3 trigonal pyramids that share  a cornercorner with one Y(1)Ba3NaLa trigonal bipyramid and corners with six equivalent Ba(1)LaY3 trigonal pyramids. The Ba(1)-La(1) bond length is 2.34 Å. All Ba(1)-Y(1) bond lengths are 3.53 Å. La(1) is bonded in a distorted linear geometry to one Ba(1) and one Y(1) atom. The La(1)-Y(1) bond length is 2.34 Å. Y(1) is bonded to one Na(1), three equivalent Ba(1), and one La(1) atom to form distorted YBa3NaLa trigonal bipyramids that share corners with six equivalent Y(1)Ba3NaLa trigonal bipyramids and  a cornercorner with one Ba(1)LaY3 trigonal pyramid.