data_[Na2In4S6]
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 [3.7251]
_cell_length_b [11.2144]
_cell_length_c [6.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaIn2S3]
_chemical_formula_sum '[Na2 In4 S6]'
_cell_volume [289.1818]
_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  0.0000  0.0940  0.0286  1
  In  In1  2  0.0000  0.2297  0.5216  1
  In  In2  2  0.5000  0.4391  0.0082  1
  S  S3  2  0.0000  0.4304  0.7053  1
  S  S4  2  0.5000  0.1058  0.6866  1
  S  S5  2  0.5000  0.2563  0.2511  1
]