data_SnTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnTe2Se
_chemical_formula_sum   'Sn1 Te2 Se1'
_cell_volume   109.07
_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  Sn1  1  0.92  0.0  0.91  1.0
  Te  Te2  1  0.0  0.0  0.09  1.0
  Te  Te3  1  0.92  0.0  0.55  1.0
  Se  Se0  1  0.0  0.0  0.92  1.0

data_SnTe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnTe2Se
_chemical_formula_sum   'Sn1 Te2 Se1'
_cell_volume   109.07
_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  0.92  0.0  0.91  1.0
  Te  Te1  1  0.0  0.0  0.09  1.0
  Te  Te2  1  0.92  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

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