data_GeTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.27
_cell_angle_alpha   106.02
_cell_angle_beta   106.02
_cell_angle_gamma   112.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeSe2
_chemical_formula_sum   'Ge1 Te1 Se2'
_cell_volume   96.38
_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  0.96  0.0  0.0  1.0
  Se  Se1  1  0.43  0.19  0.86  1.0
  Se  Se2  1  0.43  0.81  0.86  1.0

data_GeTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   112.01
_cell_angle_beta   106.02
_cell_angle_gamma   106.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeSe2
_chemical_formula_sum   'Ge1 Te1 Se2'
_cell_volume   96.38
_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  0.96  0.0  1.0
  Se  Se2  1  0.86  0.43  0.81  1.0
  Se  Se3  1  0.86  0.43  0.19  1.0

Ge Te Se Se