data_[Ba9Ac9Mg3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6202]
_cell_length_b [8.6202]
_cell_length_c [22.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Ac3MgS8]
_chemical_formula_sum '[Ba9 Ac9 Mg3 S24]'
_cell_volume [1416.7589]
_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
[
  Ba  Ba0  9  0.0000  0.5000  0.0000  1
  Ac  Ac1  9  0.0000  0.5000  0.5000  1
  Mg  Mg2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0239  0.5119  0.2370  1
  S  S4  6  0.0000  0.0000  0.2447  1
]