data_SnAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAu2Se
_chemical_formula_sum   'Sn1 Au2 Se1'
_cell_volume   86.34
_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  0.88  1.0
  Au  Au0  1  0.94  0.94  0.3  1.0
  Au  Au1  1  0.94  0.94  0.45  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SnAu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnAu2Se
_chemical_formula_sum   'Sn2 Au4 Se2'
_cell_volume   172.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.88  1.0
  Au  Au1  2  0.44  0.5  0.3  1.0
  Au  Au2  2  0.44  0.5  0.45  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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