data_[Ti4As2W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.3295]
_cell_length_b [6.3295]
_cell_length_c [4.1514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2AsW2]
_chemical_formula_sum '[Ti4 As2 W4]'
_cell_volume [166.3179]
_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  4  0.1457  0.3543  0.0000  1
  As  As1  2  0.0000  0.0000  0.0000  1
  W  W2  4  0.1731  0.6731  0.5000  1
]