data_MgZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   134.38
_cell_angle_beta   134.38
_cell_angle_gamma   66.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Fe
_chemical_formula_sum   'Mg1 Zn2 Fe1'
_cell_volume   58.57
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.89  0.0  0.04  1.0
  Zn  Zn3  1  0.0  0.0  0.08  1.0
  Fe  Fe0  1  0.0  0.89  0.04  1.0

data_MgZn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   4.88
_cell_angle_alpha   112.81
_cell_angle_beta   112.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Fe
_chemical_formula_sum   'Mg1 Zn2 Fe1'
_cell_volume   58.57
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.04  0.15  0.15  1.0
  Zn  Zn2  1  0.08  0.08  0.08  1.0
  Fe  Fe3  1  0.15  0.04  0.15  1.0

Mg Zn Zn Fe
Mg Zn Zn Fe 0 2 o o o 1 2 + o o 2 3 o - o 