data_[Mn2Nb4Tl4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4840]
_cell_length_b [11.1508]
_cell_length_c [8.2015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnNb2(TlSe3)2]
_chemical_formula_sum '[Mn2 Nb4 Tl4 Se12]'
_cell_volume [579.2760]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  4  0.0000  0.3625  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1833  0.0000  1.0
  Se  Se3  8  0.2140  0.1718  0.6776  1.0
  Se  Se4  4  0.2298  0.5000  0.7155  1.0
]