data_[Ta4Ti4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.9284]
_cell_length_b [3.1112]
_cell_length_c [12.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaTiF]
_chemical_formula_sum '[Ta4 Ti4 F4]'
_cell_volume [189.2094]
_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
[
  Ta  Ta0  2  0.0383  0.0000  0.1188  1
  Ta  Ta1  2  0.0647  0.5000  0.3144  1
  Ti  Ti2  2  0.0202  0.0000  0.4989  1
  Ti  Ti3  2  0.4436  0.0000  0.9343  1
  F  F4  2  0.2672  0.5000  0.8335  1
  F  F5  2  0.3710  0.0000  0.5998  1
]