data_[Cu8Pb8Se8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.3960]
_cell_length_b [17.2692]
_cell_length_c [4.3436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CuPbSeF]
_chemical_formula_sum '[Cu8 Pb8 Se8 F8]'
_cell_volume [704.7951]
_cell_formula_units_Z [8]
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  0.0714  0.9118  0.0000  1
  Cu  Cu1  4  0.1674  0.3351  0.0000  1
  Pb  Pb2  4  0.1444  0.7456  0.5000  1
  Pb  Pb3  4  0.2045  0.5413  0.5000  1
  Se  Se4  4  0.0119  0.1127  0.5000  1
  Se  Se5  4  0.0997  0.3728  0.5000  1
  F  F6  4  0.2342  0.0038  0.0000  1
  F  F7  4  0.2397  0.7153  0.0000  1
]