data_BaFeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   150.23
_cell_angle_beta   150.23
_cell_angle_gamma   42.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeGe
_chemical_formula_sum   'Ba1 Fe1 Ge1'
_cell_volume   64.77
_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  0.0  0.0  0.88  1.0
  Fe  Fe1  1  0.0  0.0  0.45  1.0
  Ge  Ge2  1  0.0  0.0  0.55  1.0

data_BaFeGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   111.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeGe
_chemical_formula_sum   'Ba2 Fe2 Ge2'
_cell_volume   129.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.38  0.5  0.88  1.0
  Fe  Fe1  2  0.45  0.0  0.45  1.0
  Ge  Ge2  2  0.05  0.5  0.55  1.0

Ba Fe Ge
Ba Fe Ge 0 2 o o o 1 2 o o o 