data_LiCaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   146.21
_cell_angle_beta   133.37
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaFe2
_chemical_formula_sum   'Li1 Ca1 Fe2'
_cell_volume   66.69
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.79  1.0
  Fe  Fe1  1  0.6  0.0  0.25  1.0
  Fe  Fe2  1  0.0  0.18  0.54  1.0

data_LiCaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.35
_cell_length_c   5.5
_cell_angle_alpha   113.31
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaFe2
_chemical_formula_sum   'Li1 Ca1 Fe2'
_cell_volume   66.69
_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  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.79  0.79  1.0
  Fe  Fe2  1  0.0  0.25  0.65  1.0
  Fe  Fe3  1  0.82  0.37  0.37  1.0

Li Ca Fe Fe
LiCaFe2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), and two equivalent Fe(2) atoms. The Li(1)-Ca(1) bond length is 1.15 Å. The Li(1)-Fe(1) bond length is 2.55 Å. There is one shorter (2.24 Å) and one longer (2.81 Å) Li(1)-Fe(2) bond length. Ca(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. The Ca(1)-Fe(2) bond length is 2.24 Å. There is one shorter (2.17 Å) and one longer (2.41 Å) Ca(1)-Fe(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(1), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.77 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ca(1), and one Fe(1) atom.