data_[Ac6P4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4349]
_cell_length_b [4.4339]
_cell_length_c [7.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3(PS)2]
_chemical_formula_sum '[Ac6 P4 S4]'
_cell_volume [473.9162]
_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  0.2091  0.5000  0.2037  1
  Ac  Ac1  2  0.0000  0.0000  0.5000  1
  P  P2  4  0.1463  0.5000  0.5264  1
  S  S3  4  0.1294  0.0000  0.9265  1
]