data_MnFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeSi2
_chemical_formula_sum   'Mn2 Fe2 Si4'
_cell_volume   90.22
_cell_formula_units_Z   2
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  0.87  0.86  0.75  1.0
  Mn  Mn1  1  0.59  0.61  0.74  1.0
  Fe  Fe2  1  0.85  0.63  0.97  1.0
  Fe  Fe3  1  0.61  0.87  0.51  1.0
  Si  Si4  1  0.54  0.95  0.67  1.0
  Si  Si5  1  0.92  0.7  0.82  1.0
  Si  Si6  1  0.72  0.54  0.42  1.0
  Si  Si7  1  0.75  0.78  0.07  1.0

data_MnFeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeSi2
_chemical_formula_sum   'Mn2 Fe2 Si4'
_cell_volume   90.22
_cell_formula_units_Z   2
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  0.59  0.61  0.74  1.0
  Mn  Mn1  1  0.87  0.86  0.75  1.0
  Fe  Fe2  1  0.61  0.87  0.51  1.0
  Fe  Fe3  1  0.85  0.63  0.97  1.0
  Si  Si4  1  0.54  0.95  0.67  1.0
  Si  Si5  1  0.72  0.54  0.42  1.0
  Si  Si6  1  0.75  0.78  0.07  1.0
  Si  Si7  1  0.92  0.7  0.82  1.0

Mn Mn Fe Fe Si Si Si Si
Mn Mn Fe Fe Si Si Si Si 0 5 o o o 0 1 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 7 o o + 1 5 o o o 1 2 o o o 2 7 o o + 2 5 o o o 3 4 o o o 3 6 o o o 6 7 o o o 