data_CuGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe2Br
_chemical_formula_sum   'Cu1 Ge2 Br1'
_cell_volume   77.44
_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  0.0  1.0
  Ge  Ge2  1  0.76  0.81  0.52  1.0
  Ge  Ge3  1  0.76  0.19  0.52  1.0
  Br  Br0  1  0.52  0.0  0.0  1.0

data_CuGe2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuGe2Br
_chemical_formula_sum   'Cu1 Ge2 Br1'
_cell_volume   77.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Ge  Ge1  2  0.52  0.19  0.76  1.0
  Br  Br2  1  0.0  0.0  0.52  1.0

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