data_FeNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Ge
_chemical_formula_sum   'Fe1 Ni2 Ge1'
_cell_volume   47.11
_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
  Fe  Fe0  1  0.0  0.0  0.92  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.45  0.0  0.83  1.0
  Ge  Ge1  1  0.45  0.0  0.92  1.0

data_FeNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Ge
_chemical_formula_sum   'Fe1 Ni2 Ge1'
_cell_volume   47.11
_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
  Fe  Fe0  1  0.0  0.0  0.92  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.45  0.0  0.83  1.0
  Ge  Ge3  1  0.45  0.0  0.92  1.0

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