data_MnZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   147.7
_cell_angle_beta   128.81
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Fe
_chemical_formula_sum   'Mn1 Zn2 Fe1'
_cell_volume   53.05
_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  0.45  1.0
  Zn  Zn2  1  0.4  0.0  0.02  1.0
  Zn  Zn3  1  0.0  0.0  0.19  1.0
  Fe  Fe0  1  0.0  0.18  0.01  1.0

data_MnZn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.36
_cell_length_c   5.05
_cell_angle_alpha   115.6
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Fe
_chemical_formula_sum   'Mn1 Zn2 Fe1'
_cell_volume   53.05
_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  0.55  0.55  0.55  1.0
  Zn  Zn1  1  0.38  0.98  0.38  1.0
  Zn  Zn2  1  0.81  0.81  0.81  1.0
  Fe  Fe3  1  0.99  0.17  0.17  1.0

Mn Zn Zn Fe