data_[Ba4Ca2F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1196]
_cell_length_b [13.3130]
_cell_length_c [4.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2CaF8]
_chemical_formula_sum '[Ba4 Ca2 F16]'
_cell_volume [354.1636]
_cell_formula_units_Z [2]
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  0.0153  0.3336  0.4592  1.0
  Ca  Ca1  2  0.4610  0.5000  0.3301  1.0
  F  F2  4  0.0217  0.1810  0.9475  1.0
  F  F3  4  0.2079  0.1385  0.7317  1.0
  F  F4  4  0.2513  0.6433  0.1615  1.0
  F  F5  2  0.2816  0.5000  0.6748  1.0
  F  F6  2  0.2989  0.0000  0.3950  1.0
]