data_[Ba8Fe4Mo4O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0490]
_cell_length_b [5.7972]
_cell_length_c [10.0399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2FeMoO6]
_chemical_formula_sum '[Ba8 Fe4 Mo4 O24]'
_cell_volume [551.1530]
_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  8  0.1256  0.2491  0.6255  1.0
  Fe  Fe1  4  0.0000  0.2403  0.2500  1.0
  Mo  Mo2  4  0.2500  0.2500  0.0000  1.0
  O  O3  8  0.1251  0.2586  0.1256  1.0
  O  O4  8  0.1264  0.0026  0.3768  1.0
  O  O5  8  0.1299  0.4823  0.8792  1.0
]