data_[Na1As1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2238]
_cell_length_b [3.7107]
_cell_length_c [6.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaAsS2]
_chemical_formula_sum '[Na1 As1 S2]'
_cell_volume [93.7569]
_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  0.6080  0.0000  0.8985  1.0
  As  As1  1  0.1792  0.5000  0.3253  1.0
  S  S2  1  0.1161  0.5000  0.9591  1.0
  S  S3  1  0.5458  0.0000  0.4043  1.0
]