data_Li2CaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.45
_cell_angle_alpha   104.43
_cell_angle_beta   104.43
_cell_angle_gamma   36.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaFe
_chemical_formula_sum   'Li2 Ca1 Fe1'
_cell_volume   84.66
_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  0.25  0.0  0.22  1.0
  Li  Li3  1  0.93  0.0  1.0  1.0
  Ca  Ca0  1  0.29  0.0  0.77  1.0
  Fe  Fe1  1  0.48  0.0  0.16  1.0

data_Li2CaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.17
_cell_length_c   5.45
_cell_angle_alpha   104.43
_cell_angle_beta   90.0
_cell_angle_gamma   108.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaFe
_chemical_formula_sum   'Li2 Ca1 Fe1'
_cell_volume   84.66
_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  0.07  0.0  1.0
  Li  Li1  1  0.0  0.75  0.78  1.0
  Ca  Ca2  1  0.0  0.71  0.23  1.0
  Fe  Fe3  1  0.0  0.52  0.84  1.0

Li Li Ca Fe