data_[Ca8C4O12F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.5834]
_cell_length_b [7.4876]
_cell_length_c [6.4158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca2CO3F2]
_chemical_formula_sum '[Ca8 C4 O12 F8]'
_cell_volume [364.3006]
_cell_formula_units_Z [4]
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  8  0.1761  0.3390  0.4671  1
  C  C1  4  0.0000  0.0288  0.7500  1
  O  O2  8  0.1352  0.0558  0.3208  1
  O  O3  4  0.0000  0.2027  0.7500  1
  F  F4  8  0.1198  0.3785  0.1023  1
]