data_Ge2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   118.54
_cell_angle_beta   118.54
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2Se
_chemical_formula_sum   'Ge4 Se2'
_cell_volume   133.2
_cell_formula_units_Z   2
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
  Ge  Ge0  1  0.97  0.94  0.0  1.0
  Ge  Ge1  1  0.94  0.97  0.93  1.0
  Ge  Ge2  1  0.88  0.97  0.0  1.0
  Ge  Ge3  1  0.03  0.94  0.93  1.0
  Se  Se4  1  0.0  0.0  0.9  1.0
  Se  Se5  1  0.0  0.0  0.97  1.0

data_Ge2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   92.55
_cell_angle_beta   118.54
_cell_angle_gamma   118.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2Se
_chemical_formula_sum   'Ge4 Se2'
_cell_volume   133.2
_cell_formula_units_Z   2
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
  Ge  Ge0  1  0.0  0.12  0.03  1.0
  Ge  Ge1  1  0.0  0.03  0.06  1.0
  Ge  Ge2  1  0.93  0.91  1.0  1.0
  Ge  Ge3  1  0.93  1.0  0.96  1.0
  Se  Se4  1  0.9  0.9  0.9  1.0
  Se  Se5  1  0.97  0.97  0.97  1.0

Ge Ge Ge Ge Se Se
Ge Ge Ge Ge Se Se 0 1 o o - 0 2 o o o 0 5 + + - 0 3 + o - 1 5 + + o 1 2 o o + 3 5 o + o 4 5 o o o 