data_Na2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SeCl
_chemical_formula_sum   'Na2 Se1 Cl1'
_cell_volume   103.05
_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  Na1  1  0.03  0.03  0.51  1.0
  Na  Na2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.03  0.03  0.46  1.0
  Cl  Cl0  1  0.0  0.0  0.56  1.0

data_Na2SeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2SeCl
_chemical_formula_sum   'Na4 Se2 Cl2'
_cell_volume   206.1
_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
  Na  Na0  2  0.0  0.0  0.09  1.0
  Na  Na1  2  0.03  0.0  0.51  1.0
  Se  Se2  2  0.03  0.0  0.46  1.0
  Cl  Cl3  2  0.0  0.0  0.56  1.0

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