data_[Ba8Mo4O12F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.6151]
_cell_length_b [9.5895]
_cell_length_c [7.2765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba2MoO3F4]
_chemical_formula_sum '[Ba8 Mo4 O12 F16]'
_cell_volume [657.4879]
_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  0.1498  0.1797  0.5020  1.0
  Ba  Ba1  4  0.4402  0.1166  0.3208  1.0
  Mo  Mo2  4  0.3252  0.4682  0.3751  1.0
  O  O3  4  0.2245  0.3189  0.2165  1.0
  O  O4  4  0.3105  0.4378  0.6174  1.0
  O  O5  4  0.4987  0.4069  0.4988  1.0
  F  F6  4  0.1301  0.4146  0.7182  1.0
  F  F7  4  0.2590  0.0351  0.8784  1.0
  F  F8  4  0.4072  0.3335  0.0182  1.0
  F  F9  4  0.4441  0.1501  0.7011  1.0
]