data_[Ba1Tl2Mo1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6192]
_cell_length_b [6.5168]
_cell_length_c [8.0435]
_cell_angle_alpha [90.0965]
_cell_angle_beta [90.5691]
_cell_angle_gamma [94.4459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaTl2MoF8]
_chemical_formula_sum '[Ba1 Tl2 Mo1 F8]'
_cell_volume [241.3853]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.4949  0.5121  0.7550  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0922  0.8108  0.8024  1.0
  F  F4  2  0.1098  0.8206  0.1894  1.0
  F  F5  2  0.3676  0.1744  0.0027  1.0
  F  F6  2  0.4938  0.2372  0.4995  1.0
]