data_GeP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.59
_cell_angle_alpha   99.52
_cell_angle_beta   99.52
_cell_angle_gamma   35.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeP2Se
_chemical_formula_sum   'Ge1 P2 Se1'
_cell_volume   82.61
_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  0.08  0.0  0.33  1.0
  P  P1  1  0.21  0.0  0.53  1.0
  P  P2  1  0.58  0.0  0.7  1.0
  Se  Se3  1  0.2  0.0  0.71  1.0

data_GeP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.08
_cell_length_c   5.59
_cell_angle_alpha   99.52
_cell_angle_beta   90.0
_cell_angle_gamma   107.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeP2Se
_chemical_formula_sum   'Ge1 P2 Se1'
_cell_volume   82.61
_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  0.92  0.67  1.0
  P  P1  1  0.0  0.42  0.3  1.0
  P  P2  1  0.0  0.79  0.47  1.0
  Se  Se3  1  0.0  0.8  0.29  1.0

Ge P P Se