data_[Ac4In4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1547]
_cell_length_b [7.8315]
_cell_length_c [14.5945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AcInS3]
_chemical_formula_sum '[Ac4 In4 S12]'
_cell_volume [589.1680]
_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  0.0000  0.0000  0.1757  1
  In  In1  4  0.0000  0.2320  0.5000  1
  S  S2  8  0.0000  0.2676  0.3333  1
  S  S3  4  0.0000  0.2212  0.0000  1
]