data_[In4Se4F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.1964]
_cell_length_b [4.2286]
_cell_length_c [19.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [In4Se4F]
_chemical_formula_sum '[In4 Se4 F1]'
_cell_volume [850.6595]
_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
[
  In  In0  1  0.2732  0.0000  0.5205  1
  In  In1  1  0.5163  0.5000  0.4274  1
  In  In2  1  0.7162  0.5000  0.5701  1
  In  In3  1  0.9645  0.0000  0.4900  1
  Se  Se4  1  0.3923  0.0000  0.3804  1
  Se  Se5  1  0.4581  0.5000  0.5641  1
  Se  Se6  1  0.7743  0.5000  0.4365  1
  Se  Se7  1  0.8406  0.0000  0.6201  1
  F  F8  1  0.0491  0.5000  0.4909  1
]