data_[Ba4In4F20]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0349]
_cell_length_b [7.3315]
_cell_length_c [8.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaInF5]
_chemical_formula_sum '[Ba4 In4 F20]'
_cell_volume [581.2272]
_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  4  0.0000  0.4565  0.2500  1.0
  In  In1  4  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0110  0.2868  0.9744  1.0
  F  F3  8  0.2217  0.0188  0.6061  1.0
  F  F4  4  0.0000  0.0683  0.2500  1.0
]