data_[Cd16P4Se4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2668]
_cell_length_b [7.3000]
_cell_length_c [13.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Cd4PSeF2]
_chemical_formula_sum '[Cd16 P4 Se4 F8]'
_cell_volume [695.4387]
_cell_formula_units_Z [4]
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
[
  Cd  Cd0  8  0.0000  0.0186  0.7797  1
  Cd  Cd1  8  0.2170  0.2500  0.4512  1
  P  P2  4  0.2500  0.2500  0.2500  1
  Se  Se3  4  0.0000  0.0000  0.0000  1
  F  F4  4  0.0000  0.0000  0.5000  1
  F  F5  4  0.2500  0.2500  0.7500  1
]