data_[Na4Tl6Mo2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3302]
_cell_length_b [12.6517]
_cell_length_c [7.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Tl3MoSe6]
_chemical_formula_sum '[Na4 Tl6 Mo2 Se12]'
_cell_volume [638.8424]
_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  4  0.0000  0.3316  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1570  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Mo  Mo3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2128  0.1420  0.2175  1.0
  Se  Se5  4  0.2220  0.0000  0.7881  1.0
]