data_MgZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   17.74
_cell_angle_beta   17.74
_cell_angle_gamma   17.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Fe
_chemical_formula_sum   'Mg1 Zn2 Fe1'
_cell_volume   61.07
_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  0.25  1.0
  Zn  Zn2  1  0.0  0.0  0.78  1.0
  Zn  Zn3  1  0.0  0.0  0.6  1.0
  Fe  Fe0  1  0.0  0.0  0.51  1.0

data_MgZn2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZn2Fe
_chemical_formula_sum   'Mg2 Zn4 Fe2'
_cell_volume   122.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.75  1.0
  Zn  Zn1  2  0.0  0.0  0.22  1.0
  Zn  Zn2  2  0.0  0.0  0.4  1.0
  Fe  Fe3  2  0.0  0.0  0.49  1.0

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