data_[Na4In4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.0135]
_cell_length_b [21.6237]
_cell_length_c [12.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na2In2S3]
_chemical_formula_sum '[Na4 In4 S6]'
_cell_volume [1102.4961]
_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  2  0.5000  0.3827  0.1081  1
  Na  Na1  2  0.5000  0.4450  0.5276  1
  In  In2  2  0.0000  0.4158  0.8873  1
  In  In3  2  0.0000  0.4701  0.2806  1
  S  S4  2  0.0000  0.4752  0.0786  1
  S  S5  2  0.5000  0.3468  0.9001  1
  S  S6  2  0.5000  0.4010  0.3242  1
]