data_[Cu1S2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7668]
_cell_length_b [4.8120]
_cell_length_c [6.2276]
_cell_angle_alpha [94.9062]
_cell_angle_beta [96.0386]
_cell_angle_gamma [93.9844]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu(SF3)2]
_chemical_formula_sum '[Cu1 S2 F6]'
_cell_volume [111.4913]
_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  0.5000  0.5000  0.5000  1
  S  S1  2  0.1386  0.1715  0.2912  1
  F  F2  2  0.1488  0.5009  0.7103  1
  F  F3  2  0.2007  0.2442  0.0529  1
  F  F4  2  0.4086  0.9102  0.2739  1
]