data_[Co12O4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmmm]
_cell_length_a [6.9363]
_cell_length_b [19.6335]
_cell_length_c [3.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Co3OF5]
_chemical_formula_sum '[Co12 O4 F20]'
_cell_volume [424.0960]
_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
[
  Co  Co0  4  0.0000  0.1716  0.5000  1
  Co  Co1  4  0.0000  0.3473  0.0000  1
  Co  Co2  2  0.0000  0.0000  0.0000  1
  Co  Co3  2  0.0000  0.5000  0.5000  1
  O  O4  4  0.0000  0.4054  0.5000  1
  F  F5  8  0.1956  0.1669  0.0000  1
  F  F6  4  0.0000  0.0665  0.5000  1
  F  F7  4  0.0000  0.2755  0.5000  1
  F  F8  4  0.1892  0.5000  0.0000  1
]