data_GePSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePSe2
_chemical_formula_sum   'Ge1 P1 Se2'
_cell_volume   87.78
_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  0.71  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.83  0.0  0.74  1.0
  Se  Se3  1  0.83  0.0  0.67  1.0

data_GePSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.71
_cell_length_b   6.38
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GePSe2
_chemical_formula_sum   'Ge2 P2 Se4'
_cell_volume   175.58
_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
  Ge  Ge0  2  0.0  0.0  0.29  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.17  0.0  0.26  1.0
  Se  Se3  2  0.17  0.0  0.33  1.0

Ge P Se Se
Ge P Se Se 0 3 - o o 0 2 - o o 0 1 o o + 1 2 - o - 2 3 o o o 