data_MnFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   144.45
_cell_angle_beta   132.13
_cell_angle_gamma   61.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeSi
_chemical_formula_sum   'Mn1 Fe1 Si1'
_cell_volume   32.78
_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  0.0  0.0  0.89  1.0
  Fe  Fe0  1  0.0  0.0  0.31  1.0
  Si  Si2  1  0.0  0.0  0.45  1.0

data_MnFeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   3.45
_cell_length_c   4.25
_cell_angle_alpha   113.94
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeSi
_chemical_formula_sum   'Mn1 Fe1 Si1'
_cell_volume   32.78
_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  0.89  0.89  1.0
  Fe  Fe1  1  0.0  0.31  0.31  1.0
  Si  Si2  1  0.0  0.45  0.45  1.0

Mn Fe Si
Mn Fe Si 0 2 o o o 0 1 o o + 1 2 o o o 