data_BaLi2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   135.72
_cell_angle_beta   135.72
_cell_angle_gamma   64.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ca
_chemical_formula_sum   'Ba1 Li2 Ca1'
_cell_volume   151.33
_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  0.56  0.0  0.88  1.0
  Li  Li2  1  0.0  0.56  0.88  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.76  1.0

data_BaLi2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.8
_cell_angle_alpha   112.14
_cell_angle_beta   112.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ca
_chemical_formula_sum   'Ba1 Li2 Ca1'
_cell_volume   151.33
_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  0.12  0.0  0.69  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.69  0.56  0.69  1.0
  Ca  Ca3  1  0.24  0.0  0.24  1.0

Ba Li Li Ca
Ba Li Li Ca 0 2 + o + 1 2 o + + 2 3 o o - 
Li2BaCa crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), three equivalent Ba(1), and one Ca(1) atom. The Li(1)-Li(2) bond length is 2.44 Å. There is one shorter (3.16 Å) and two longer (3.65 Å) Li(1)-Ba(1) bond lengths. The Li(1)-Ca(1) bond length is 3.29 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Ca(1) atom. The Li(2)-Ba(1) bond length is 2.44 Å. The Li(2)-Ca(1) bond length is 1.66 Å. Ba(1) is bonded in a 1-coordinate geometry to one Li(2) and three equivalent Li(1) atoms. Ca(1) is bonded in a 1-coordinate geometry to one Li(1) and one Li(2) atom.