data_BaFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   41.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeGe2
_chemical_formula_sum   'Ba1 Fe1 Ge2'
_cell_volume   108.84
_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
  Ba  Ba0  1  0.19  0.0  0.88  1.0
  Fe  Fe1  1  0.0  0.0  0.07  1.0
  Ge  Ge2  1  0.19  0.0  0.6  1.0
  Ge  Ge3  1  0.0  0.0  0.4  1.0

data_BaFeGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.37
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   110.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeGe2
_chemical_formula_sum   'Ba1 Fe1 Ge2'
_cell_volume   108.84
_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
  Ba  Ba0  1  0.12  0.19  0.12  1.0
  Fe  Fe1  1  0.93  0.0  0.93  1.0
  Ge  Ge2  1  0.4  0.19  0.4  1.0
  Ge  Ge3  1  0.6  0.0  0.6  1.0

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