data_SnAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   148.59
_cell_angle_beta   148.59
_cell_angle_gamma   45.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAuSe2
_chemical_formula_sum   'Sn1 Au1 Se2'
_cell_volume   100.56
_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  0.0  0.0  0.64  1.0
  Au  Au0  1  0.0  0.95  0.32  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.95  0.0  0.32  1.0

data_SnAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   7.19
_cell_angle_alpha   105.71
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAuSe2
_chemical_formula_sum   'Sn1 Au1 Se2'
_cell_volume   100.56
_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  0.64  0.64  0.64  1.0
  Au  Au1  1  0.37  0.32  0.37  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.32  0.37  0.37  1.0

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