data_Mn5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.86
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   30.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe
_chemical_formula_sum   'Mn5 Fe1'
_cell_volume   63.62
_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
  Mn  Mn1  1  0.54  0.0  0.88  1.0
  Mn  Mn2  1  0.05  0.0  0.78  1.0
  Mn  Mn3  1  0.14  0.0  0.57  1.0
  Mn  Mn4  1  0.6  0.0  0.48  1.0
  Mn  Mn5  1  0.15  0.0  0.37  1.0
  Fe  Fe0  1  1.0  0.0  0.01  1.0

data_Mn5Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.69
_cell_length_c   5.86
_cell_angle_alpha   103.94
_cell_angle_beta   90.0
_cell_angle_gamma   105.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe
_chemical_formula_sum   'Mn5 Fe1'
_cell_volume   63.62
_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
  Mn  Mn0  1  0.0  0.4  0.52  1.0
  Mn  Mn1  1  0.0  0.46  0.12  1.0
  Mn  Mn2  1  0.0  0.85  0.63  1.0
  Mn  Mn3  1  0.0  0.86  0.43  1.0
  Mn  Mn4  1  0.0  0.95  0.22  1.0
  Fe  Fe5  1  0.0  0.0  0.99  1.0

Mn Mn Mn Mn Mn Fe