data_[Ac3Ta3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ta  1.5000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.3220]
_cell_length_b [5.3220]
_cell_length_c [10.7664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AcTaCl]
_chemical_formula_sum '[Ac3 Ta3 Cl3]'
_cell_volume [264.0851]
_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
[
  Ac  Ac0  1  0.3333  0.6667  0.2235  1
  Ac  Ac1  1  0.3333  0.6667  0.8758  1
  Ac  Ac2  1  0.6667  0.3333  0.4641  1
  Ta  Ta3  1  0.0000  0.0000  0.0836  1
  Ta  Ta4  1  0.0000  0.0000  0.3250  1
  Ta  Ta5  1  0.0000  0.0000  0.5547  1
  Cl  Cl6  1  0.3333  0.6667  0.6058  1
  Cl  Cl7  1  0.6667  0.3333  0.0607  1
  Cl  Cl8  1  0.6667  0.3333  0.7628  1
]