data_NaFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   135.89
_cell_angle_beta   122.75
_cell_angle_gamma   74.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeS2
_chemical_formula_sum   'Na2 Fe2 S4'
_cell_volume   202.37
_cell_formula_units_Z   2
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  0.0  0.0  0.87  1.0
  Na  Na3  1  0.0  0.0  0.36  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.66  0.0  0.0  1.0
  S  S4  1  0.99  0.26  0.24  1.0
  S  S5  1  0.66  0.13  0.85  1.0
  S  S6  1  0.32  0.26  0.76  1.0
  S  S7  1  0.34  0.13  0.38  1.0

data_NaFeS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.31
_cell_length_b   6.78
_cell_length_c   7.08
_cell_angle_alpha   118.63
_cell_angle_beta   112.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeS2
_chemical_formula_sum   'Na2 Fe2 S4'
_cell_volume   202.37
_cell_formula_units_Z   2
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  0.36  0.36  1.0
  Na  Na1  1  0.0  0.87  0.87  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.34  1.0
  S  S4  1  0.74  0.51  0.19  1.0
  S  S5  1  0.74  0.98  0.99  1.0
  S  S6  1  0.87  0.24  0.91  1.0
  S  S7  1  0.87  0.72  0.05  1.0

Na Na Fe Fe S S S S