data_GeTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   7.05
_cell_angle_alpha   96.78
_cell_angle_beta   96.78
_cell_angle_gamma   53.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeSe2
_chemical_formula_sum   'Ge1 Te1 Se2'
_cell_volume   99.94
_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
  Te  Te3  1  0.31  0.0  0.5  1.0
  Se  Se1  1  0.48  0.0  0.52  1.0
  Se  Se2  1  0.15  0.0  0.48  1.0

data_GeTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.23
_cell_length_c   7.05
_cell_angle_alpha   96.78
_cell_angle_beta   90.0
_cell_angle_gamma   116.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeSe2
_chemical_formula_sum   'Ge1 Te1 Se2'
_cell_volume   99.94
_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
  Te  Te1  1  0.0  0.69  0.5  1.0
  Se  Se2  1  0.0  0.52  0.48  1.0
  Se  Se3  1  0.0  0.85  0.52  1.0

Ge Te Se Se