data_[Ba4La2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0530]
_cell_length_b [4.3844]
_cell_length_c [6.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaF8]
_chemical_formula_sum '[Ba4 La2 F16]'
_cell_volume [370.6569]
_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  0.1694  0.0000  0.6809  1.0
  La  La1  2  0.0000  0.5000  0.0000  1.0
  F  F2  4  0.0101  0.0000  0.7948  1.0
  F  F3  4  0.1058  0.5000  0.4068  1.0
  F  F4  4  0.1490  0.5000  0.9473  1.0
  F  F5  4  0.2184  0.0000  0.2972  1.0
]