data_GaFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.57
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Ge
_chemical_formula_sum   'Ga1 Fe2 Ge1'
_cell_volume   50.5
_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
  Ga  Ga2  1  0.0  0.0  0.38  1.0
  Fe  Fe0  1  0.0  0.0  0.03  1.0
  Fe  Fe1  1  0.39  0.78  0.36  1.0
  Ge  Ge3  1  0.39  0.78  1.0  1.0

data_GaFe2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.57
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Ge
_chemical_formula_sum   'Ga1 Fe2 Ge1'
_cell_volume   50.5
_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
  Ga  Ga0  1  0.0  0.0  0.38  1.0
  Fe  Fe1  1  0.0  0.0  0.03  1.0
  Fe  Fe2  1  0.39  0.78  0.36  1.0
  Ge  Ge3  1  0.39  0.78  1.0  1.0

Ga Fe Fe Ge
Ga Fe Fe Ge 0 2 o - o 1 3 o - - 