data_[Ba1Tl2Si1F8]
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
  Si  1.9000  1.1000  0.5400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7139]
_cell_length_b [7.5468]
_cell_length_c [6.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTl2SiF8]
_chemical_formula_sum '[Ba1 Tl2 Si1 F8]'
_cell_volume [225.6370]
_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  0.5000  0.0000  1.0
  Tl  Tl1  2  0.5000  0.2291  0.5000  1.0
  Si  Si2  1  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.1216  0.1672  0.8375  1.0
  F  F4  2  0.3068  0.0000  0.1489  1.0
  F  F5  2  0.4834  0.5000  0.2402  1.0
]