data_KLiCa2
_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   KLiCa2
_chemical_formula_sum   'K1 Li1 Ca2'
_cell_volume   174.73
_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  K2  1  0.66  0.66  0.66  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.22  0.22  0.22  1.0
  Ca  Ca1  1  0.44  0.44  0.44  1.0

data_KLiCa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiCa2
_chemical_formula_sum   'K3 Li3 Ca6'
_cell_volume   524.19
_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  0.34  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.56  1.0
  Ca  Ca3  3  0.0  0.0  0.78  1.0

K Li Ca Ca
K Li Ca Ca 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
KLiCa2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), and four equivalent Ca(2) atoms. All K(1)-Li(1) bond lengths are 3.63 Å. All K(1)-Ca(1) bond lengths are 3.96 Å. There is one shorter (3.36 Å) and three longer (4.03 Å) K(1)-Ca(2) bond lengths. Li(1) is bonded to three equivalent K(1) and one Ca(1) atom to form corner-sharing LiK3Ca trigonal pyramids. The Li(1)-Ca(1) bond length is 3.36 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to three equivalent K(1), one Li(1), and four equivalent Ca(2) atoms. There is one shorter (3.36 Å) and three longer (4.03 Å) Ca(1)-Ca(2) bond lengths. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Ca(1) atoms.