data_[Ca4Co4F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8508]
_cell_length_b [5.4439]
_cell_length_c [5.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCoF4]
_chemical_formula_sum '[Ca4 Co4 F16]'
_cell_volume [314.6120]
_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  4  0.0000  0.2549  0.2500  1.0
  Co  Co1  4  0.2500  0.2500  0.0000  1.0
  F  F2  8  0.1209  0.0567  0.0550  1.0
  F  F3  8  0.1263  0.4461  0.6783  1.0
]