data_[Tl2V2Fe2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3670]
_cell_length_b [3.5883]
_cell_length_c [9.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlVFeSe3]
_chemical_formula_sum '[Tl2 V2 Fe2 Se6]'
_cell_volume [270.8351]
_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
[
  Tl  Tl0  2  0.0131  0.2500  0.7274  1.0
  V  V1  2  0.4711  0.7500  0.1791  1.0
  Fe  Fe2  2  0.4751  0.2500  0.3942  1.0
  Se  Se3  2  0.2497  0.2500  0.1547  1.0
  Se  Se4  2  0.3092  0.2500  0.5596  1.0
  Se  Se5  2  0.3459  0.7500  0.8877  1.0
]