data_[Ba4C4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7796]
_cell_length_b [4.4297]
_cell_length_c [7.7426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCF]
_chemical_formula_sum '[Ba4 C4 F4]'
_cell_volume [265.9576]
_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
[
  Ba  Ba0  4  0.1501  0.0000  0.2651  1.0
  C  C1  4  0.0383  0.5000  0.9311  1.0
  F  F2  4  0.1764  0.0000  0.6140  1.0
]