data_[Ti12V2Mo4]
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 [5.0742]
_cell_length_b [14.0091]
_cell_length_c [4.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6VMo2]
_chemical_formula_sum '[Ti12 V2 Mo4]'
_cell_volume [292.9345]
_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
[
  Ti  Ti0  8  0.1859  0.3407  0.8390  1
  Ti  Ti1  4  0.1874  0.5000  0.3392  1
  V  V2  2  0.0000  0.0000  0.0000  1
  Mo  Mo3  4  0.0000  0.1694  0.5000  1
]