data_[Ti12Tl4V4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8197]
_cell_length_b [3.3572]
_cell_length_c [9.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3TlV]
_chemical_formula_sum '[Ti12 Tl4 V4]'
_cell_volume [355.5758]
_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
[
  Ti  Ti0  4  0.0410  0.0000  0.6308  1.0
  Ti  Ti1  4  0.0662  0.5000  0.1744  1.0
  Ti  Ti2  4  0.2450  0.0000  0.2842  1.0
  Tl  Tl3  4  0.1430  0.0000  0.9331  1.0
  V  V4  4  0.1480  0.5000  0.4541  1.0
]