data_[Cs4Nd2Cu2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1014]
_cell_length_b [7.1014]
_cell_length_c [8.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2NdCuF6]
_chemical_formula_sum '[Cs4 Nd2 Cu2 F12]'
_cell_volume [424.5496]
_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
[
  Cs  Cs0  4  0.0000  0.5000  0.2500  1
  Nd  Nd1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.5000  1
  F  F3  8  0.2254  0.2254  0.0000  1
  F  F4  4  0.0000  0.0000  0.2748  1
]