data_[Ca2Tb2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [5.4728]
_cell_length_b [5.4728]
_cell_length_c [7.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [CaTbF6]
_chemical_formula_sum '[Ca2 Tb2 F12]'
_cell_volume [238.4616]
_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  0.0000  1.0
  Tb  Tb1  2  0.5000  0.5000  0.2500  1.0
  F  F2  8  0.2011  0.2469  0.3229  1.0
  F  F3  4  0.3141  0.3365  0.0000  1.0
]