data_AgSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   32.93
_cell_angle_beta   32.93
_cell_angle_gamma   32.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgSnSe2
_chemical_formula_sum   'Ag1 Sn1 Se2'
_cell_volume   104.35
_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
  Ag  Ag0  1  0.0  0.0  0.29  1.0
  Sn  Sn3  1  0.0  0.0  0.43  1.0
  Se  Se1  1  0.0  0.0  0.56  1.0
  Se  Se2  1  0.0  0.0  0.97  1.0

data_AgSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   4.17
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AgSnSe2
_chemical_formula_sum   'Ag2 Sn2 Se4'
_cell_volume   208.7
_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
  Ag  Ag0  2  0.0  0.0  0.71  1.0
  Sn  Sn1  2  0.0  0.0  0.57  1.0
  Se  Se2  2  0.0  0.0  0.03  1.0
  Se  Se3  2  0.0  0.0  0.44  1.0

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