data_Fe2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2GeB
_chemical_formula_sum   'Fe2 Ge1 B1'
_cell_volume   47.94
_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  Fe1  1  0.64  0.0  0.41  1.0
  Fe  Fe2  1  0.0  0.0  0.9  1.0
  Ge  Ge3  1  0.64  0.0  0.96  1.0
  B  B0  1  0.0  0.0  0.25  1.0

data_Fe2GeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2GeB
_chemical_formula_sum   'Fe2 Ge1 B1'
_cell_volume   47.94
_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  0.9  1.0
  Fe  Fe1  1  0.64  0.0  0.41  1.0
  Ge  Ge2  1  0.64  0.0  0.96  1.0
  B  B3  1  0.0  0.0  0.25  1.0

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