data_LiMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   2.34
_cell_angle_alpha   98.76
_cell_angle_beta   98.76
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Fe
_chemical_formula_sum   'Li1 Mn2 Fe1'
_cell_volume   43.76
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.84  0.05  0.12  1.0
  Mn  Mn3  1  0.84  0.95  0.12  1.0
  Fe  Fe0  1  0.39  0.0  0.0  1.0

data_LiMn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.34
_cell_length_b   4.65
_cell_length_c   4.74
_cell_angle_alpha   116.26
_cell_angle_beta   98.76
_cell_angle_gamma   101.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Fe
_chemical_formula_sum   'Li1 Mn2 Fe1'
_cell_volume   43.76
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.07  0.95  0.8  1.0
  Mn  Mn2  1  0.16  0.05  0.89  1.0
  Fe  Fe3  1  0.0  0.0  0.39  1.0

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