data_[In6Cl4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7061]
_cell_length_b [7.3558]
_cell_length_c [19.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In3Cl2F]
_chemical_formula_sum '[In6 Cl4 F2]'
_cell_volume [1126.6735]
_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  4  0.2753  0.2578  0.6118  1
  In  In1  2  0.0530  0.0000  0.3696  1
  Cl  Cl2  4  0.0249  0.2511  0.5201  1
  F  F3  2  0.2842  0.5000  0.3665  1
]