data_[Ti1Cl2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1592]
_cell_length_b [5.7603]
_cell_length_c [17.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [97.7632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti(ClF)2]
_chemical_formula_sum '[Ti1 Cl2 F2]'
_cell_volume [519.0721]
_cell_formula_units_Z [1]
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  1  0.6091  0.2163  0.5060  1
  Cl  Cl1  1  0.3724  0.0063  0.4211  1
  Cl  Cl2  1  0.8603  0.4952  0.4468  1
  F  F3  1  0.4042  0.3410  0.5702  1
  F  F4  1  0.8022  0.0363  0.5559  1
]