data_[Cu1P1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9857]
_cell_length_b [5.0001]
_cell_length_c [5.3359]
_cell_angle_alpha [115.2566]
_cell_angle_beta [93.5821]
_cell_angle_gamma [118.0231]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuPF6]
_chemical_formula_sum '[Cu1 P1 F6]'
_cell_volume [100.2730]
_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  0.0000  0.5000  1.0
  P  P1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0610  0.3888  0.2077  1.0
  F  F3  2  0.1979  0.1416  0.8046  1.0
  F  F4  2  0.3413  0.1287  0.2203  1.0
]