data_[Nb2Tl2Rh2Se6]
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
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2129]
_cell_length_b [3.6208]
_cell_length_c [10.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbTlRhSe3]
_chemical_formula_sum '[Nb2 Tl2 Rh2 Se6]'
_cell_volume [282.6575]
_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  0.2876  0.7500  0.8337  1.0
  Tl  Tl1  2  0.2746  0.2500  0.2974  1.0
  Rh  Rh2  2  0.0766  0.2500  0.6277  1.0
  Se  Se3  2  0.0822  0.2500  0.8724  1.0
  Se  Se4  2  0.2447  0.7500  0.5716  1.0
  Se  Se5  2  0.4498  0.7500  0.1212  1.0
]