data_CuGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe2Bi
_chemical_formula_sum   'Cu1 Ge2 Bi1'
_cell_volume   83.89
_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  Cu1  1  0.0  0.0  0.61  1.0
  Ge  Ge2  1  0.73  0.73  0.9  1.0
  Ge  Ge3  1  0.0  0.0  0.2  1.0
  Bi  Bi0  1  0.73  0.73  0.91  1.0

data_CuGe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuGe2Bi
_chemical_formula_sum   'Cu2 Ge4 Bi2'
_cell_volume   167.78
_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
  Cu  Cu0  2  0.0  0.0  0.61  1.0
  Ge  Ge1  2  0.0  0.0  0.2  1.0
  Ge  Ge2  2  0.23  0.5  0.9  1.0
  Bi  Bi3  2  0.23  0.5  0.91  1.0

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