data_[Ti2Cr4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4507]
_cell_length_b [7.3447]
_cell_length_c [4.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCr2F8]
_chemical_formula_sum '[Ti2 Cr4 F16]'
_cell_volume [296.8949]
_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  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  4  0.1762  0.5000  0.4576  1.0
  F  F2  8  0.1241  0.1725  0.2523  1.0
  F  F3  4  0.0606  0.5000  0.7603  1.0
  F  F4  4  0.1625  0.0000  0.7950  1.0
]