data_LiMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   135.52
_cell_angle_beta   135.52
_cell_angle_gamma   64.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Fe
_chemical_formula_sum   'Li1 Mg2 Fe1'
_cell_volume   69.26
_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  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.98  0.0  0.21  1.0
  Mg  Mg3  1  0.0  0.0  0.42  1.0
  Fe  Fe0  1  0.0  0.98  0.21  1.0

data_LiMg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.23
_cell_angle_alpha   112.24
_cell_angle_beta   112.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Fe
_chemical_formula_sum   'Li1 Mg2 Fe1'
_cell_volume   69.26
_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
  Mg  Mg1  1  0.58  0.0  0.58  1.0
  Mg  Mg2  1  0.79  0.0  0.77  1.0
  Fe  Fe3  1  0.77  0.98  0.77  1.0

Li Mg Mg Fe