data_SnAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   109.68
_cell_angle_beta   109.68
_cell_angle_gamma   109.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAsSe2
_chemical_formula_sum   'Sn1 As1 Se2'
_cell_volume   96.91
_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  0.91  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.89  0.0  1.0
  Se  Se2  1  0.89  0.0  0.0  1.0

data_SnAsSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   8.16
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   125.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnAsSe2
_chemical_formula_sum   'Sn2 As2 Se4'
_cell_volume   193.82
_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  0.09  0.0  0.09  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Se  Se2  4  0.44  0.44  -0.0  1.0

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