data_LiMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.93
_cell_angle_alpha   106.28
_cell_angle_beta   106.28
_cell_angle_gamma   32.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Fe
_chemical_formula_sum   'Li1 Mg2 Fe1'
_cell_volume   68.76
_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  0.24  0.0  0.62  1.0
  Mg  Mg2  1  0.64  0.0  0.51  1.0
  Mg  Mg3  1  0.3  0.0  0.46  1.0
  Fe  Fe0  1  0.45  0.0  0.18  1.0

data_LiMg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.93
_cell_length_c   5.25
_cell_angle_alpha   106.28
_cell_angle_beta   106.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Fe
_chemical_formula_sum   'Li1 Mg2 Fe1'
_cell_volume   68.76
_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  0.62  0.24  1.0
  Mg  Mg1  1  0.0  0.46  0.3  1.0
  Mg  Mg2  1  0.0  0.51  0.64  1.0
  Fe  Fe3  1  0.0  0.18  0.45  1.0

Li Mg Mg Fe
Li Mg Mg Fe 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 