data_[Ca2Co12O4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6125]
_cell_length_b [6.8240]
_cell_length_c [11.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCo6(OF5)2]
_chemical_formula_sum '[Ca2 Co12 O4 F20]'
_cell_volume [505.2811]
_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  0.1684  0.5000  0.1364  1
  Co  Co1  2  0.0065  0.5000  0.5052  1
  Co  Co2  2  0.0154  0.0000  0.3921  1
  Co  Co3  2  0.0159  0.0000  0.9391  1
  Co  Co4  2  0.0421  0.0000  0.6629  1
  Co  Co5  2  0.0782  0.5000  0.8015  1
  Co  Co6  2  0.2193  0.0000  0.2070  1
  O  O7  2  0.2413  0.5000  0.9524  1
  O  O8  2  0.2915  0.0000  0.3704  1
  F  F9  4  0.0206  0.2005  0.5233  1
  F  F10  4  0.0574  0.1936  0.8052  1
  F  F11  4  0.4937  0.2938  0.1715  1
  F  F12  2  0.2208  0.5000  0.3479  1
  F  F13  2  0.2334  0.5000  0.6509  1
  F  F14  2  0.2957  0.0000  0.0415  1
  F  F15  2  0.3478  0.0000  0.6641  1
]