data_[Ca2Ta2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5583]
_cell_length_b [8.4731]
_cell_length_c [5.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTaF6]
_chemical_formula_sum '[Ca2 Ta2 F12]'
_cell_volume [253.6578]
_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
  Ta  Ta1  2  0.0000  0.5000  0.5000  1
  F  F2  8  0.2110  0.3517  0.7434  1
  F  F3  4  0.2480  0.5000  0.2908  1
]