data_[Ti6As6F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2636]
_cell_length_b [10.0174]
_cell_length_c [17.7420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3As3F2]
_chemical_formula_sum '[Ti6 As6 F4]'
_cell_volume [1290.9557]
_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
[
  Ti  Ti0  4  0.2303  0.2735  0.4965  1
  Ti  Ti1  2  0.4346  0.0000  0.5095  1
  As  As2  4  0.4661  0.1879  0.4111  1
  As  As3  2  0.2709  0.5000  0.5442  1
  F  F4  4  0.2533  0.1276  0.5656  1
]