data_CuGeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   146.58
_cell_angle_beta   146.58
_cell_angle_gamma   47.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeBr
_chemical_formula_sum   'Cu1 Ge1 Br1'
_cell_volume   67.65
_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  0.51  1.0
  Ge  Ge2  1  0.0  0.0  0.62  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0

data_CuGeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuGeBr
_chemical_formula_sum   'Cu2 Ge2 Br2'
_cell_volume   135.3
_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  0.01  0.5  0.51  1.0
  Ge  Ge1  2  0.12  0.5  0.62  1.0
  Br  Br2  2  0.07  0.0  0.07  1.0

Cu Ge Br
Cu Ge Br 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 