data_[Ac6As4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9407]
_cell_length_b [4.5080]
_cell_length_c [7.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3(AsS)2]
_chemical_formula_sum '[Ac6 As4 S4]'
_cell_volume [498.7643]
_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  0.2092  0.5000  0.1949  1
  Ac  Ac1  2  0.0000  0.0000  0.5000  1
  As  As2  4  0.1435  0.5000  0.5159  1
  S  S3  4  0.1335  0.0000  0.9256  1
]