data_[Ca12N4O2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0265]
_cell_length_b [10.9051]
_cell_length_c [6.1153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6N2OF3]
_chemical_formula_sum '[Ca12 N4 O2 F6]'
_cell_volume [387.9010]
_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  8  0.2252  0.1681  0.2236  1
  Ca  Ca1  4  0.2178  0.5000  0.2136  1
  N  N2  4  0.0000  0.3341  0.0000  1
  O  O3  2  0.0000  0.0000  0.0000  1
  F  F4  4  0.0000  0.2211  0.5000  1
  F  F5  2  0.0000  0.5000  0.5000  1
]