data_NaSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSbSe2
_chemical_formula_sum   'Na1 Sb1 Se2'
_cell_volume   98.58
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.75  1.0
  Se  Se2  1  0.42  0.0  0.48  1.0
  Se  Se3  1  0.42  0.0  0.02  1.0

data_NaSbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSbSe2
_chemical_formula_sum   'Na1 Sb1 Se2'
_cell_volume   98.58
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.75  1.0
  Se  Se2  1  0.42  0.0  0.02  1.0
  Se  Se3  1  0.42  0.0  0.48  1.0

Na Sb Se Se
Na Sb Se Se 0 3 o o o 0 1 o o - 1 2 o o o 1 2 - o o 