data_[Ti4Mo4W12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2712]
_cell_length_b [7.7901]
_cell_length_c [8.2473]
_cell_angle_alpha [80.7828]
_cell_angle_beta [79.5804]
_cell_angle_gamma [75.8573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiMoW3]
_chemical_formula_sum '[Ti4 Mo4 W12]'
_cell_volume [320.5838]
_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  2  0.1816  0.8476  0.2278  1
  Ti  Ti1  2  0.2746  0.0525  0.9220  1
  Mo  Mo2  2  0.0728  0.6503  0.5246  1
  Mo  Mo3  2  0.4759  0.4498  0.3259  1
  W  W4  2  0.0237  0.5485  0.1749  1
  W  W5  2  0.1251  0.7490  0.8737  1
  W  W6  2  0.2260  0.9491  0.5742  1
  W  W7  2  0.3233  0.1515  0.2747  1
  W  W8  2  0.3713  0.2515  0.6228  1
  W  W9  2  0.4262  0.3510  0.9762  1
]