data_[Cu6I4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [20.0002]
_cell_length_b [6.9914]
_cell_length_c [5.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Cu3I2F]
_chemical_formula_sum '[Cu6 I4 F2]'
_cell_volume [718.5768]
_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
[
  Cu  Cu0  4  0.0677  0.1891  0.6739  1
  Cu  Cu1  2  0.0000  0.0000  0.1093  1
  I  I2  4  0.1250  0.5055  0.5549  1
  F  F3  2  0.0000  0.0000  0.5429  1
]