data_Mn2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   4.07
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   96.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeSi
_chemical_formula_sum   'Mn2 Fe1 Si1'
_cell_volume   45.77
_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  0.29  0.03  0.33  1.0
  Mn  Mn2  1  0.77  0.03  0.12  1.0
  Fe  Fe0  1  0.03  0.0  0.22  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Mn2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.07
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   96.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeSi
_chemical_formula_sum   'Mn2 Fe1 Si1'
_cell_volume   45.77
_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  0.29  0.03  0.33  1.0
  Mn  Mn1  1  0.77  0.03  0.12  1.0
  Fe  Fe2  1  0.03  0.0  0.22  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Mn Mn Fe Si
Mn Mn Fe Si 0 2 o o o 1 3 + o o 1 2 + o o 2 3 o o o 