data_[Ta1Cl5]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7789]
_cell_length_b [17.1829]
_cell_length_c [17.1829]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaCl5]
_chemical_formula_sum '[Ta1 Cl5]'
_cell_volume [1733.3508]
_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  0.3497  0.5001  0.5001  1
  Cl  Cl1  1  0.2012  0.3774  0.4934  1
  Cl  Cl2  1  0.2040  0.5889  0.4523  1
  Cl  Cl3  1  0.2084  0.5896  0.6413  1
  Cl  Cl4  1  0.4697  0.4079  0.3551  1
  Cl  Cl5  1  0.6590  0.5362  0.5577  1
]