data_[Na1In1Mo6Se6]
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
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.6175]
_cell_length_b [9.6175]
_cell_length_c [4.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [NaIn(MoSe)6]
_chemical_formula_sum '[Na1 In1 Mo6 Se6]'
_cell_volume [362.1965]
_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  0.0000  0.0000  0.0000  1.0
  In  In1  1  0.6667  0.3333  0.5000  1.0
  Mo  Mo2  3  0.1627  0.6431  0.0000  1.0
  Mo  Mo3  3  0.1852  0.4964  0.5000  1.0
  Se  Se4  3  0.0432  0.3275  0.0000  1.0
  Se  Se5  3  0.3757  0.3738  0.5000  1.0
]