data_[Ta1Cl2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6066]
_cell_length_b [6.8806]
_cell_length_c [17.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.1456]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta(ClF)2]
_chemical_formula_sum '[Ta1 Cl2 F2]'
_cell_volume [425.3794]
_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
[
  Ta  Ta0  1  0.9483  0.7534  0.4968  1
  Cl  Cl1  1  0.4965  0.8732  0.5816  1
  Cl  Cl2  1  0.8206  0.4343  0.5454  1
  F  F3  1  0.0438  0.9892  0.4390  1
  F  F4  1  0.4210  0.6845  0.4371  1
]