data_[Zn2Cu4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.6277]
_cell_length_b [5.7195]
_cell_length_c [8.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ZnCu2F6]
_chemical_formula_sum '[Zn2 Cu4 F12]'
_cell_volume [225.0065]
_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
[
  Zn  Zn0  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.0000  0.5000  0.3201  1.0
  F  F2  8  0.2463  0.6462  0.1687  1.0
  F  F3  4  0.1924  0.6614  0.5000  1.0
]