data_CuGeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   151.37
_cell_angle_beta   137.57
_cell_angle_gamma   51.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeSb2
_chemical_formula_sum   'Cu1 Ge1 Sb2'
_cell_volume   87.36
_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
  Cu  Cu0  1  0.0  0.0  0.92  1.0
  Ge  Ge1  1  0.0  0.34  0.16  1.0
  Sb  Sb2  1  0.0  0.0  0.01  1.0
  Sb  Sb3  1  0.6  0.0  0.55  1.0

data_CuGeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.69
_cell_length_c   6.48
_cell_angle_alpha   111.22
_cell_angle_beta   104.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeSb2
_chemical_formula_sum   'Cu1 Ge1 Sb2'
_cell_volume   87.36
_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
  Cu  Cu0  1  0.08  0.08  0.08  1.0
  Ge  Ge1  1  0.84  0.18  0.18  1.0
  Sb  Sb2  1  0.05  0.45  0.05  1.0
  Sb  Sb3  1  0.99  0.99  0.99  1.0

Cu Ge Sb Sb
Cu Ge Sb Sb 0 2 o o + 0 1 o o + 0 3 - o o 1 3 - o - 2 3 - o - 