data_NaSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   5.11
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   112.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSeCl2
_chemical_formula_sum   'Na1 Se1 Cl2'
_cell_volume   104.38
_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
  Na  Na2  1  0.99  0.0  0.25  1.0
  Se  Se3  1  0.14  0.56  0.06  1.0
  Cl  Cl0  1  0.82  0.0  0.2  1.0
  Cl  Cl1  1  0.23  0.56  0.63  1.0

data_NaSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   5.11
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   112.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSeCl2
_chemical_formula_sum   'Na1 Se1 Cl2'
_cell_volume   104.38
_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
  Na  Na0  1  0.99  0.0  0.25  1.0
  Se  Se1  1  0.14  0.56  0.06  1.0
  Cl  Cl2  1  0.23  0.56  0.63  1.0
  Cl  Cl3  1  0.82  0.0  0.2  1.0

Na Se Cl Cl
Na Se Cl Cl 0 2 o o o 0 1 + - o 0 3 + - o 1 2 - + o 1 3 o o - 1 3 o o o 