data_SnAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   4.05
_cell_angle_alpha   108.45
_cell_angle_beta   108.45
_cell_angle_gamma   37.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAuSe2
_chemical_formula_sum   'Sn1 Au1 Se2'
_cell_volume   93.55
_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
  Sn  Sn3  1  0.46  0.0  0.98  1.0
  Au  Au0  1  0.07  0.0  0.85  1.0
  Se  Se1  1  0.53  0.0  0.75  1.0
  Se  Se2  1  0.79  0.0  0.97  1.0

data_SnAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.38
_cell_angle_alpha   108.45
_cell_angle_beta   108.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAuSe2
_chemical_formula_sum   'Sn1 Au1 Se2'
_cell_volume   93.55
_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
  Sn  Sn0  1  0.0  0.98  0.46  1.0
  Au  Au1  1  0.0  0.85  0.07  1.0
  Se  Se2  1  0.0  0.75  0.53  1.0
  Se  Se3  1  0.0  0.97  0.79  1.0

Sn Au Se Se
Sn Au Se Se 0 2 o o o 0 1 o o o 1 3 - o o 2 3 o o o 