data_[Ac10La2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  La  1.1000  1.9500  1.1720
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4154]
_cell_length_b [12.8620]
_cell_length_c [7.4172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac5LaS6]
_chemical_formula_sum '[Ac10 La2 S12]'
_cell_volume [666.1676]
_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  0.1678  0.5000  1
  Ac  Ac1  4  0.0000  0.3336  0.0000  1
  La  La2  2  0.0000  0.0000  0.0000  1
  Ac  Ac3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2461  0.1643  0.2460  1
  S  S5  4  0.2457  0.0000  0.7520  1
]