data_[Tl8V12F40]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3439]
_cell_length_b [6.4223]
_cell_length_c [8.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2V3F10]
_chemical_formula_sum '[Tl8 V12 F40]'
_cell_volume [926.8014]
_cell_formula_units_Z [4]
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  4  0.1101  0.5000  0.7245  1
  Tl  Tl1  4  0.2052  0.5000  0.3258  1
  V  V2  4  0.0000  0.2501  0.0000  1
  V  V3  4  0.0782  0.0000  0.4697  1
  V  V4  4  0.1827  0.0000  0.0141  1
  F  F5  8  0.1129  0.2259  0.0194  1
  F  F6  8  0.1387  0.2267  0.4660  1
  F  F7  4  0.0000  0.1928  0.5000  1
  F  F8  4  0.0206  0.5000  0.1782  1
  F  F9  4  0.0246  0.0000  0.1947  1
  F  F10  4  0.1337  0.0000  0.7460  1
  F  F11  4  0.2340  0.0000  0.2655  1
  F  F12  4  0.2500  0.2500  0.0000  1
]