data_[In6Te6F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [21.9356]
_cell_length_b [7.3663]
_cell_length_c [9.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [InTeF]
_chemical_formula_sum '[In6 Te6 F6]'
_cell_volume [1472.1026]
_cell_formula_units_Z [6]
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  0.1581  0.1691  0.9328  1
  In  In1  2  0.0000  0.4901  0.9761  1
  Te  Te2  4  0.1000  0.2078  0.2698  1
  Te  Te3  2  0.0000  0.0112  0.7659  1
  F  F4  4  0.0717  0.3011  0.8543  1
  F  F5  2  0.0000  0.0193  0.9952  1
]