data_Li2LaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.49
_cell_angle_beta   135.58
_cell_angle_gamma   56.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaFe
_chemical_formula_sum   'Li2 La1 Fe1'
_cell_volume   76.19
_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  0.65  0.0  0.23  1.0
  Li  Li3  1  0.0  0.23  0.96  1.0
  La  La1  1  0.0  0.0  0.19  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2LaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.45
_cell_length_c   5.89
_cell_angle_alpha   112.21
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaFe
_chemical_formula_sum   'Li2 La1 Fe1'
_cell_volume   76.19
_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  0.04  0.26  0.26  1.0
  Li  Li1  1  0.42  0.77  0.42  1.0
  La  La2  1  0.81  0.81  0.81  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Li Li La Fe
Li Li La Fe 0 2 + o o 0 1 + o o 1 3 o o + 2 3 o o o 