data_[Ba1In1B1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7735]
_cell_length_b [4.8955]
_cell_length_c [7.3256]
_cell_angle_alpha [72.6788]
_cell_angle_beta [74.0552]
_cell_angle_gamma [87.5012]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaInBF6]
_chemical_formula_sum '[Ba1 In1 B1 F6]'
_cell_volume [157.0044]
_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  0.3923  0.3585  0.3330  1.0
  In  In1  1  0.9946  0.0375  0.9784  1.0
  B  B2  1  0.6305  0.6695  0.6659  1.0
  F  F3  1  0.3544  0.6036  0.6470  1.0
  F  F4  1  0.5072  0.9129  0.1897  1.0
  F  F5  1  0.6449  0.5384  0.8624  1.0
  F  F6  1  0.6674  0.9711  0.6159  1.0
  F  F7  1  0.8483  0.5671  0.5285  1.0
  F  F8  1  0.9603  0.3416  0.1793  1.0
]