data_Li2MnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.09
_cell_angle_alpha   91.5
_cell_angle_beta   91.5
_cell_angle_gamma   33.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnFe
_chemical_formula_sum   'Li2 Mn1 Fe1'
_cell_volume   47.05
_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  0.82  0.0  0.05  1.0
  Li  Li2  1  0.85  0.0  0.21  1.0
  Mn  Mn3  1  0.83  0.0  0.77  1.0
  Fe  Fe0  1  0.89  0.0  0.59  1.0

data_Li2MnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.36
_cell_length_b   4.09
_cell_length_c   5.09
_cell_angle_alpha   91.5
_cell_angle_beta   90.0
_cell_angle_gamma   106.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnFe
_chemical_formula_sum   'Li2 Mn1 Fe1'
_cell_volume   47.05
_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  0.15  0.79  1.0
  Li  Li1  1  0.0  0.18  0.95  1.0
  Mn  Mn2  1  0.0  0.17  0.23  1.0
  Fe  Fe3  1  0.0  0.11  0.41  1.0

Li Li Mn Fe
Li Li Mn Fe 0 1 o o o 2 3 o o o 