data_[Ti4V12Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8090]
_cell_length_b [4.3772]
_cell_length_c [6.6315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiV3Mo2]
_chemical_formula_sum '[Ti4 V12 Mo8]'
_cell_volume [371.6046]
_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  0.1403  0.0000  0.2910  1
  V  V1  4  0.0787  0.0000  0.8755  1
  V  V2  4  0.1203  0.5000  0.5904  1
  V  V3  4  0.1936  0.5000  0.9738  1
  Mo  Mo4  4  0.0327  0.5000  0.1942  1
  Mo  Mo5  4  0.2341  0.0000  0.6630  1
]