data_[Ac8Ti4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8016]
_cell_length_b [9.0067]
_cell_length_c [8.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac2TiS5]
_chemical_formula_sum '[Ac8 Ti4 S20]'
_cell_volume [895.9256]
_cell_formula_units_Z [4]
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  0.0380  0.1187  0.7382  1
  Ac  Ac1  4  0.4009  0.1676  0.5982  1
  Ti  Ti2  4  0.2944  0.5927  0.5448  1
  S  S3  4  0.0958  0.6381  0.4822  1
  S  S4  4  0.1259  0.1185  0.4560  1
  S  S5  4  0.3097  0.0746  0.8612  1
  S  S6  4  0.3568  0.0387  0.2668  1
  S  S7  4  0.4080  0.7033  0.0819  1
]