data_[Nb2Tl4Cr4Se12]
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 [6.3759]
_cell_length_b [11.0708]
_cell_length_c [8.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbTl2(CrSe3)2]
_chemical_formula_sum '[Nb2 Tl4 Cr4 Se12]'
_cell_volume [561.0110]
_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  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1611  0.0000  1.0
  Cr  Cr2  4  0.0000  0.3317  0.5000  1.0
  Se  Se3  8  0.2308  0.1714  0.6851  1.0
  Se  Se4  4  0.2132  0.5000  0.6839  1.0
]