data_MgFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.13
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Ge
_chemical_formula_sum   'Mg1 Fe2 Ge1'
_cell_volume   56.81
_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  Mg3  1  0.8  0.0  0.81  1.0
  Fe  Fe0  1  0.49  0.07  0.1  1.0
  Fe  Fe1  1  0.83  0.0  0.23  1.0
  Ge  Ge2  1  1.0  0.07  0.32  1.0

data_MgFe2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.13
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Ge
_chemical_formula_sum   'Mg1 Fe2 Ge1'
_cell_volume   56.81
_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  0.8  0.0  0.81  1.0
  Fe  Fe1  1  0.49  0.07  0.1  1.0
  Fe  Fe2  1  0.83  0.0  0.23  1.0
  Ge  Ge3  1  1.0  0.07  0.32  1.0

Mg Fe Fe Ge
Mg Fe Fe Ge 0 1 o o + 0 1 + o + 0 2 o o + 1 2 o o o 2 3 o o o 