data_[Ba1Fe1Co2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6096]
_cell_length_b [5.0739]
_cell_length_c [7.9300]
_cell_angle_alpha [95.1265]
_cell_angle_beta [90.7443]
_cell_angle_gamma [94.1490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFeCo2F8]
_chemical_formula_sum '[Ba1 Fe1 Co2 F8]'
_cell_volume [184.2116]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Co  Co2  2  0.4803  0.5331  0.1939  1.0
  F  F3  2  0.1425  0.2287  0.8143  1.0
  F  F4  2  0.1733  0.2464  0.2218  1.0
  F  F5  2  0.3421  0.7201  0.9886  1.0
  F  F6  2  0.4444  0.7277  0.4164  1.0
]