data_GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   97.03
_cell_angle_beta   97.03
_cell_angle_gamma   139.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSe4
_chemical_formula_sum   'Ge1 Se4'
_cell_volume   112.66
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.51  0.23  0.0  1.0
  Se  Se2  1  0.23  0.02  0.0  1.0
  Se  Se3  1  0.26  0.53  0.99  1.0
  Se  Se4  1  0.53  0.74  0.99  1.0

data_GeSe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   82.97
_cell_angle_beta   69.53
_cell_angle_gamma   69.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSe4
_chemical_formula_sum   'Ge1 Se4'
_cell_volume   112.66
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.02  0.21  0.0  1.0
  Se  Se2  1  0.23  0.27  0.0  1.0
  Se  Se3  1  0.53  0.73  0.01  1.0
  Se  Se4  1  0.74  0.79  0.01  1.0

Ge Se Se Se Se
Ge Se Se Se Se 0 2 o o o 1 2 o o o 3 4 o o o 