data_[Cu1Se2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1851]
_cell_length_b [4.6856]
_cell_length_c [6.2950]
_cell_angle_alpha [91.5353]
_cell_angle_beta [92.3623]
_cell_angle_gamma [96.5858]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu(SeF3)2]
_chemical_formula_sum '[Cu1 Se2 F6]'
_cell_volume [122.4610]
_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
[
  Cu  Cu0  1  0.0000  0.5000  0.5000  1
  Se  Se1  2  0.3636  0.8452  0.6946  1
  F  F2  2  0.0704  0.1123  0.7180  1
  F  F3  2  0.3008  0.7575  0.9598  1
  F  F4  2  0.3455  0.4648  0.3030  1
]