data_[Ta3Cl6]
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 [P6/mmm]
_cell_length_a [10.8102]
_cell_length_b [10.8102]
_cell_length_c [15.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TaCl2]
_chemical_formula_sum '[Ta3 Cl6]'
_cell_volume [1519.2510]
_cell_formula_units_Z [3]
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  2  0.3333  0.6667  0.5000  1
  Ta  Ta1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.2137  0.4273  0.5000  1
]