data_FeGeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.32
_cell_angle_alpha   97.06
_cell_angle_beta   97.06
_cell_angle_gamma   99.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeSb2
_chemical_formula_sum   'Fe1 Ge1 Sb2'
_cell_volume   79.31
_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
  Ge  Ge1  1  0.21  0.0  0.0  1.0
  Sb  Sb2  1  0.29  0.89  0.63  1.0
  Sb  Sb3  1  0.29  0.11  0.63  1.0

data_FeGeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   99.42
_cell_angle_beta   97.06
_cell_angle_gamma   97.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeSb2
_chemical_formula_sum   'Fe1 Ge1 Sb2'
_cell_volume   79.31
_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
  Ge  Ge1  1  0.0  0.21  0.0  1.0
  Sb  Sb2  1  0.63  0.29  0.11  1.0
  Sb  Sb3  1  0.63  0.29  0.89  1.0

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