data_GePtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePtSe2
_chemical_formula_sum   'Ge1 Pt1 Se2'
_cell_volume   78.87
_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
  Pt  Pt1  1  0.68  0.0  0.0  1.0
  Se  Se2  1  0.68  0.71  0.93  1.0
  Se  Se3  1  0.68  0.29  0.93  1.0

data_GePtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   109.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePtSe2
_chemical_formula_sum   'Ge1 Pt1 Se2'
_cell_volume   78.87
_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
  Pt  Pt1  1  -0.0  0.68  0.0  1.0
  Se  Se2  1  0.93  0.68  0.29  1.0
  Se  Se3  1  0.93  0.68  0.71  1.0

Ge Pt Se Se
Ge Pt Se Se 0 2 - - - 0 1 - o o 1 3 o o - 1 2 o - - 