data_NaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   137.12
_cell_angle_beta   137.12
_cell_angle_gamma   62.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeAs2
_chemical_formula_sum   'Na1 Fe1 As2'
_cell_volume   65.02
_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  Na3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.91  0.23  1.0
  As  As0  1  0.91  0.0  0.23  1.0
  As  As1  1  0.0  0.0  0.47  1.0

data_NaFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   5.22
_cell_angle_alpha   111.44
_cell_angle_beta   111.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeAs2
_chemical_formula_sum   'Na1 Fe1 As2'
_cell_volume   65.02
_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
  Fe  Fe1  1  0.33  0.23  0.33  1.0
  As  As2  1  0.23  0.33  0.33  1.0
  As  As3  1  0.47  0.47  0.47  1.0

Na Fe As As
Na Fe As As 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 