data_MgFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   2.52
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe5
_chemical_formula_sum   'Mg1 Fe5'
_cell_volume   76.36
_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  Mg5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.26  0.26  0.86  1.0
  Fe  Fe1  1  0.26  0.26  0.16  1.0
  Fe  Fe2  1  0.0  0.0  0.93  1.0
  Fe  Fe3  1  0.0  0.0  0.08  1.0
  Fe  Fe4  1  0.26  0.26  0.01  1.0

data_MgFe5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFe5
_chemical_formula_sum   'Mg2 Fe10'
_cell_volume   152.71
_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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.08  1.0
  Fe  Fe2  2  0.0  0.0  0.93  1.0
  Fe  Fe3  2  0.26  0.0  0.01  1.0
  Fe  Fe4  2  0.26  0.0  0.16  1.0
  Fe  Fe5  2  0.26  0.0  0.86  1.0

Mg Fe Fe Fe Fe Fe
Mg Fe Fe Fe Fe Fe 0 3 o o - 0 5 o o o 0 4 o o o 1 3 o o o 2 4 o o o 