data_[Ca2Cd4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1609]
_cell_length_b [6.0685]
_cell_length_c [9.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CaCd2F6]
_chemical_formula_sum '[Ca2 Cd4 F12]'
_cell_volume [308.0871]
_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  0.0000  0.5000  1.0
  Cd  Cd1  4  0.0000  0.5000  0.3148  1.0
  F  F2  8  0.2235  0.1687  0.3272  1.0
  F  F3  4  0.1892  0.6661  0.5000  1.0
]