data_[Ba1Ti1In2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8206]
_cell_length_b [7.6161]
_cell_length_c [6.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTiIn2F8]
_chemical_formula_sum '[Ba1 Ti1 In2 F8]'
_cell_volume [234.7606]
_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
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  In  In2  2  0.5000  0.2398  0.5000  1.0
  F  F3  4  0.1246  0.1860  0.8231  1.0
  F  F4  2  0.3278  0.0000  0.1635  1.0
  F  F5  2  0.4547  0.5000  0.2519  1.0
]