data_[Ca2Sc2Ag2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.2402]
_cell_length_b [5.2402]
_cell_length_c [10.4965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CaScAgF6]
_chemical_formula_sum '[Ca2 Sc2 Ag2 F12]'
_cell_volume [288.2303]
_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  0.6693  1
  Sc  Sc1  2  0.0000  0.0000  0.3326  1
  Ag  Ag2  2  0.0000  0.0000  0.9977  1
  F  F3  4  0.1750  0.8250  0.4855  1
  F  F4  4  0.1968  0.8032  0.1965  1
  F  F5  4  0.2256  0.7744  0.8182  1
]