data_[Ti4B12W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1984]
_cell_length_b [19.0362]
_cell_length_c [3.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiB3W]
_chemical_formula_sum '[Ti4 B12 W4]'
_cell_volume [186.7116]
_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  0.0000  0.0698  0.2500  1.0
  B  B1  4  0.0000  0.3358  0.7500  1.0
  B  B2  4  0.0000  0.3852  0.2500  1.0
  B  B3  4  0.0000  0.4774  0.2500  1.0
  W  W4  4  0.0000  0.2040  0.7500  1.0
]