data_[Ca2U2Se4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0404]
_cell_length_b [4.0404]
_cell_length_c [13.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CaUSe2F]
_chemical_formula_sum '[Ca2 U2 Se4 F2]'
_cell_volume [227.9842]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.4078  1
  U  U1  2  0.0000  0.5000  0.8866  1
  Se  Se2  2  0.0000  0.5000  0.0996  1
  Se  Se3  2  0.0000  0.5000  0.6932  1
  F  F4  2  0.0000  0.0000  0.5000  1
]