data_Ge2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.0
_cell_angle_alpha   105.61
_cell_angle_beta   105.61
_cell_angle_gamma   113.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2AuSe
_chemical_formula_sum   'Ge2 Au1 Se1'
_cell_volume   80.18
_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  Ge1  1  0.38  0.9  0.74  1.0
  Ge  Ge2  1  0.38  0.1  0.74  1.0
  Au  Au0  1  0.74  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ge2AuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.94
_cell_length_c   5.02
_cell_angle_alpha   112.8
_cell_angle_beta   105.61
_cell_angle_gamma   105.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2AuSe
_chemical_formula_sum   'Ge2 Au1 Se1'
_cell_volume   80.18
_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  0.64  0.9  0.28  1.0
  Ge  Ge1  1  0.84  0.1  0.49  1.0
  Au  Au2  1  0.0  0.0  0.74  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ge Ge Au Se
Ge Ge Au Se 0 1 o + o 2 3 + o o 