data_FeNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.19
_cell_angle_alpha   101.55
_cell_angle_beta   101.55
_cell_angle_gamma   35.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Ge
_chemical_formula_sum   'Fe1 Ni2 Ge1'
_cell_volume   46.15
_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  0.0  1.0
  Ni  Ni2  1  0.42  0.0  0.1  1.0
  Ni  Ni3  1  0.05  0.0  0.99  1.0
  Ge  Ge1  1  0.74  0.0  0.05  1.0

data_FeNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.19
_cell_length_c   4.39
_cell_angle_alpha   101.55
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Ge
_chemical_formula_sum   'Fe1 Ni2 Ge1'
_cell_volume   46.15
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.1  0.42  1.0
  Ni  Ni2  1  0.0  0.99  0.05  1.0
  Ge  Ge3  1  0.0  0.05  0.74  1.0

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