data_[Nb4Tl4Cr2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2374]
_cell_length_b [10.9530]
_cell_length_c [8.4142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2Tl2CrSe6]
_chemical_formula_sum '[Nb4 Tl4 Cr2 Se12]'
_cell_volume [561.1614]
_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
[
  Nb  Nb0  4  0.0000  0.3645  0.5000  1
  Tl  Tl1  4  0.0000  0.1856  0.0000  1
  Cr  Cr2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2103  0.1683  0.6765  1
  Se  Se4  4  0.2465  0.0000  0.2882  1
]