data_Mn2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.23
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   41.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FePb
_chemical_formula_sum   'Mn2 Fe1 Pb1'
_cell_volume   62.29
_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  0.08  0.0  0.05  1.0
  Mn  Mn2  1  0.97  0.0  0.88  1.0
  Fe  Fe0  1  0.45  0.0  0.9  1.0
  Pb  Pb3  1  0.68  0.0  0.87  1.0

data_Mn2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.23
_cell_length_c   4.97
_cell_angle_alpha   114.15
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FePb
_chemical_formula_sum   'Mn2 Fe1 Pb1'
_cell_volume   62.29
_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  0.05  0.08  1.0
  Mn  Mn1  1  0.0  0.88  0.97  1.0
  Fe  Fe2  1  0.0  0.9  0.45  1.0
  Pb  Pb3  1  0.0  0.87  0.68  1.0

Mn Mn Fe Pb
Mn Mn Fe Pb 0 1 - o - 2 3 o o o 