data_LiCa2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ta
_chemical_formula_sum   'Li1 Ca2 Ta1'
_cell_volume   105.62
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.62  0.62  0.36  1.0
  Ca  Ca1  1  0.62  0.62  0.68  1.0
  Ta  Ta3  1  0.0  0.0  0.02  1.0

data_LiCa2Ta
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCa2Ta
_chemical_formula_sum   'Li2 Ca4 Ta2'
_cell_volume   211.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.12  0.5  0.36  1.0
  Ca  Ca2  2  0.12  0.5  0.68  1.0
  Ta  Ta3  2  0.0  0.0  0.02  1.0

Li Ca Ca Ta
LiCa2Ta crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ca(2) and one Ta(1) atom. The Li(1)-Ca(2) bond length is 3.65 Å. The Li(1)-Ta(1) bond length is 0.22 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2), four equivalent Ca(1), and one Ta(1) atom to form distorted CaCa5Ta octahedra that share corners with four equivalent Ca(1)Ca5Ta octahedra, edges with four equivalent Ca(1)Ca5Ta octahedra, and edges with four equivalent Ca(2)LiCa5 octahedra. The corner-sharing octahedra are not tilted. The Ca(1)-Ca(2) bond length is 3.18 Å. All Ca(1)-Ca(1) bond lengths are 3.24 Å. The Ca(1)-Ta(1) bond length is 3.85 Å. In the second Ca site, Ca(2) is bonded to one Li(1), one Ca(1), and four equivalent Ca(2) atoms to form distorted CaLiCa5 octahedra that share corners with four equivalent Ca(2)LiCa5 octahedra, edges with four equivalent Ca(1)Ca5Ta octahedra, and edges with four equivalent Ca(2)LiCa5 octahedra. The corner-sharing octahedra are not tilted. All Ca(2)-Ca(2) bond lengths are 3.24 Å. Ta(1) is bonded in a single-bond geometry to one Li(1) and one Ca(1) atom.