data_GePtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePtSe
_chemical_formula_sum   'Ge1 Pt1 Se1'
_cell_volume   59.58
_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  0.45  1.0
  Pt  Pt1  1  0.07  0.2  0.25  1.0
  Se  Se2  1  0.0  0.39  0.32  1.0

data_GePtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePtSe
_chemical_formula_sum   'Ge1 Pt1 Se1'
_cell_volume   59.58
_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  0.45  0.0  0.0  1.0
  Pt  Pt1  1  0.25  0.07  0.2  1.0
  Se  Se2  1  0.32  0.0  0.39  1.0

Ge Pt Se
Ge Pt Se 0 1 o o o 1 2 o o o 