data_[Ca2Tb4F16]
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 [C2/m]
_cell_length_a [6.9149]
_cell_length_b [10.1631]
_cell_length_c [4.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb2F8]
_chemical_formula_sum '[Ca2 Tb4 F16]'
_cell_volume [291.4468]
_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  0.5000  1.0
  Tb  Tb1  4  0.0000  0.1807  0.0000  1.0
  F  F2  8  0.1919  0.3664  0.0812  1.0
  F  F3  4  0.0000  0.2652  0.5000  1.0
  F  F4  4  0.1325  0.0000  0.3015  1.0
]