data_[Na12In4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3783]
_cell_length_b [13.1646]
_cell_length_c [7.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3InSe3]
_chemical_formula_sum '[Na12 In4 Se12]'
_cell_volume [805.2226]
_cell_formula_units_Z [4]
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  4  0.0000  0.1749  0.5000  1.0
  Na  Na1  4  0.0000  0.2432  0.0000  1.0
  Na  Na2  4  0.0949  0.5000  0.3518  1.0
  In  In3  4  0.1948  0.0000  0.1333  1.0
  Se  Se4  8  0.1757  0.3389  0.7239  1.0
  Se  Se5  4  0.1057  0.0000  0.7750  1.0
]