data_LaMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Fe
_chemical_formula_sum   'La1 Mn2 Fe1'
_cell_volume   72.12
_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
  La  La1  1  0.65  0.65  0.88  1.0
  Mn  Mn2  1  0.0  0.0  0.41  1.0
  Mn  Mn3  1  0.65  0.65  0.8  1.0
  Fe  Fe0  1  0.0  0.0  0.84  1.0

data_LaMn2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMn2Fe
_chemical_formula_sum   'La2 Mn4 Fe2'
_cell_volume   144.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.15  0.5  0.88  1.0
  Mn  Mn1  2  0.0  0.0  0.41  1.0
  Mn  Mn2  2  0.15  0.5  0.8  1.0
  Fe  Fe3  2  0.0  0.0  0.84  1.0

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