data_[Ti2Cu4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9206]
_cell_length_b [7.6142]
_cell_length_c [4.9222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCu2F8]
_chemical_formula_sum '[Ti2 Cu4 F16]'
_cell_volume [290.3524]
_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
  Cu  Cu1  4  0.1815  0.5000  0.4833  1.0
  F  F2  8  0.1279  0.1662  0.2440  1.0
  F  F3  4  0.0456  0.5000  0.7547  1.0
  F  F4  4  0.1736  0.0000  0.7823  1.0
]