data_NaSrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   6.13
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrSe2
_chemical_formula_sum   'Na1 Sr1 Se2'
_cell_volume   111.2
_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  0.0  0.0  0.89  1.0
  Sr  Sr3  1  0.53  0.06  0.64  1.0
  Se  Se1  1  0.0  0.06  0.37  1.0
  Se  Se2  1  0.53  0.0  0.08  1.0

data_NaSrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.05
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrSe2
_chemical_formula_sum   'Na1 Sr1 Se2'
_cell_volume   111.2
_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  0.89  0.0  0.0  1.0
  Sr  Sr1  1  0.64  0.53  0.06  1.0
  Se  Se2  1  0.08  0.53  0.0  1.0
  Se  Se3  1  0.37  -0.0  0.06  1.0

Na Sr Se Se
Na Sr Se Se 0 2 o o o 0 2 o o + 1 3 o o + 