data_Cs3LaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3LaBe
_chemical_formula_sum   'Cs3 La1 Be1'
_cell_volume   346.11
_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
  Cs  Cs0  1  0.0  0.51  0.0  1.0
  Cs  Cs1  1  0.0  0.0  0.51  1.0
  Cs  Cs2  1  0.51  0.0  0.0  1.0
  La  La4  1  0.51  0.51  0.51  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

data_Cs3LaBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.93
_cell_length_b   9.93
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs3LaBe
_chemical_formula_sum   'Cs9 La3 Be3'
_cell_volume   1038.34
_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
  Cs  Cs0  9  0.01  0.5  0.5  1.0
  La  La1  3  0.0  0.0  0.51  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0

Cs Cs Cs La Be
Cs Cs Cs La Be 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 
Cs3BeLa is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a linear geometry to two equivalent Be(1) and four equivalent La(1) atoms. There is one shorter (3.44 Å) and one longer (3.58 Å) Cs(1)-Be(1) bond length. There are a spread of Cs(1)-La(1) bond distances ranging from 4.86-5.07 Å. Be(1) is bonded to six equivalent Cs(1) atoms to form BeCs6 octahedra that share corners with six equivalent Be(1)Cs6 octahedra and faces with eight equivalent La(1)Cs12 cuboctahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to twelve equivalent Cs(1) atoms to form LaCs12 cuboctahedra that share corners with twelve equivalent La(1)Cs12 cuboctahedra, faces with six equivalent La(1)Cs12 cuboctahedra, and faces with eight equivalent Be(1)Cs6 octahedra.