data_[Ba4Ca4H8F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3304]
_cell_length_b [9.9774]
_cell_length_c [7.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCaH2F6]
_chemical_formula_sum '[Ba4 Ca4 H8 F24]'
_cell_volume [535.4051]
_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  0.0000  0.1125  0.2500  1.0
  Ca  Ca1  4  0.0000  0.4169  0.7500  1.0
  H  H2  8  0.2185  0.3332  0.2129  1.0
  F  F3  8  0.0714  0.3819  0.1061  1.0
  F  F4  8  0.1657  0.2259  0.6854  1.0
  F  F5  8  0.1991  0.0408  0.0646  1.0
]