data_KLiCaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiCaLa
_chemical_formula_sum   'K1 Li1 Ca1 La1'
_cell_volume   162.28
_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
  K  K1  1  0.49  0.49  0.49  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.16  0.16  0.16  1.0
  La  La2  1  0.33  0.33  0.33  1.0

data_KLiCaLa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   15.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiCaLa
_chemical_formula_sum   'K3 Li3 Ca3 La3'
_cell_volume   486.84
_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
  K  K0  3  0.0  0.0  0.51  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.84  1.0
  La  La3  3  0.0  0.0  0.67  1.0

K Li Ca La
K Li Ca La 0 3 o o o 1 2 o o o 2 3 o o o 
KLiCaLa crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one La(1) atom. All K(1)-Ca(1) bond lengths are 3.54 Å. The K(1)-La(1) bond length is 2.47 Å. Li(1) is bonded to one Ca(1) and three equivalent La(1) atoms to form LiCaLa3 trigonal pyramids that share corners with three equivalent Ca(1)K3LiLa trigonal bipyramids and corners with six equivalent Li(1)CaLa3 trigonal pyramids. The Li(1)-Ca(1) bond length is 2.47 Å. All Li(1)-La(1) bond lengths are 3.54 Å. Ca(1) is bonded to three equivalent K(1), one Li(1), and one La(1) atom to form distorted CaK3LiLa trigonal bipyramids that share corners with six equivalent Ca(1)K3LiLa trigonal bipyramids and corners with three equivalent Li(1)CaLa3 trigonal pyramids. The Ca(1)-La(1) bond length is 2.47 Å. La(1) is bonded in a distorted linear geometry to one K(1), three equivalent Li(1), and one Ca(1) atom.