data_[Ti1Cu1F6]
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 [P-1]
_cell_length_a [5.0890]
_cell_length_b [5.2182]
_cell_length_c [5.3481]
_cell_angle_alpha [62.5922]
_cell_angle_beta [89.7466]
_cell_angle_gamma [62.0978]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiCuF6]
_chemical_formula_sum '[Ti1 Cu1 F6]'
_cell_volume [107.3192]
_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  0.5000  0.0000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1496  0.1054  0.2511  1.0
  F  F3  2  0.2496  0.1122  0.7456  1.0
  F  F4  2  0.3947  0.4464  0.2765  1.0
]