data_[Ac4Ta2Ni2S12]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6915]
_cell_length_b [9.3302]
_cell_length_c [7.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ac2TaNiS6]
_chemical_formula_sum '[Ac4 Ta2 Ni2 S12]'
_cell_volume [437.4942]
_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
[
  Ac  Ac0  4  0.0000  0.2480  0.7990  1
  Ta  Ta1  2  0.0000  0.0000  0.2925  1
  Ni  Ni2  2  0.0000  0.5000  0.2545  1
  S  S3  4  0.0000  0.2523  0.2232  1
  S  S4  4  0.2379  0.5000  0.4915  1
  S  S5  4  0.2487  0.0000  0.0031  1
]