data_[In2Se2F2]
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 [P-1]
_cell_length_a [3.9482]
_cell_length_b [5.9595]
_cell_length_c [6.9204]
_cell_angle_alpha [111.2763]
_cell_angle_beta [99.9130]
_cell_angle_gamma [90.6557]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSeF]
_chemical_formula_sum '[In2 Se2 F2]'
_cell_volume [148.9806]
_cell_formula_units_Z [2]
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  2  0.2301  0.7493  0.4564  1
  Se  Se1  2  0.3384  0.1681  0.7742  1
  F  F2  2  0.2087  0.3641  0.3756  1
]