data_Mn5Fe5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   120.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe5Si6
_chemical_formula_sum   'Mn5 Fe5 Si6'
_cell_volume   184.71
_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  0.0  0.16  1.0
  Mn  Mn1  1  0.16  0.06  0.38  1.0
  Mn  Mn2  1  0.16  0.94  0.38  1.0
  Mn  Mn3  1  0.48  0.94  0.38  1.0
  Mn  Mn4  1  0.48  0.06  0.38  1.0
  Fe  Fe5  1  0.32  0.44  0.53  1.0
  Fe  Fe6  1  0.32  0.56  0.53  1.0
  Fe  Fe7  1  0.32  0.0  0.61  1.0
  Fe  Fe8  1  0.0  0.55  0.17  1.0
  Fe  Fe9  1  0.0  0.45  0.17  1.0
  Si  Si10  1  0.32  0.4  0.68  1.0
  Si  Si11  1  0.32  0.6  0.68  1.0
  Si  Si12  1  0.32  0.0  0.09  1.0
  Si  Si13  1  0.0  0.53  0.05  1.0
  Si  Si14  1  0.0  0.47  0.05  1.0
  Si  Si15  1  0.0  0.0  0.59  1.0

data_Mn5Fe5Si6
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   6.73
_cell_length_c   6.81
_cell_angle_alpha   119.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe5Si6
_chemical_formula_sum   'Mn5 Fe5 Si6'
_cell_volume   184.71
_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  0.84  0.84  1.0
  Mn  Mn1  1  0.16  0.62  0.56  1.0
  Mn  Mn2  1  0.16  0.62  0.68  1.0
  Mn  Mn3  1  0.48  0.62  0.56  1.0
  Mn  Mn4  1  0.48  0.62  0.68  1.0
  Fe  Fe5  1  0.0  0.83  0.28  1.0
  Fe  Fe6  1  0.0  0.83  0.39  1.0
  Fe  Fe7  1  0.32  0.39  0.39  1.0
  Fe  Fe8  1  0.32  0.47  0.03  1.0
  Fe  Fe9  1  0.32  0.47  0.91  1.0
  Si  Si10  1  0.0  0.41  0.41  1.0
  Si  Si11  1  0.0  0.95  0.42  1.0
  Si  Si12  1  0.0  0.95  0.48  1.0
  Si  Si13  1  0.32  0.32  0.72  1.0
  Si  Si14  1  0.32  0.32  0.93  1.0
  Si  Si15  1  0.32  0.91  0.91  1.0

Mn Mn Mn Mn Mn Fe Fe Fe Fe Fe Si Si Si Si Si Si
Mn Mn Mn Mn Mn Fe Fe Fe Fe Fe Si Si Si Si Si Si 0 12 o o o 0 1 o o o 1 2 o - o 1 12 o o o 2 7 o + o 2 15 o + o 3 4 o + o 3 7 o + o 4 12 o o o 5 6 o o o 5 10 o o o 5 11 o o o 6 11 o o o 7 15 o o o 8 14 o o o 8 13 o o o 8 9 o o o 10 11 o o o 13 14 o o o 