data_[Ac2P2S10]
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 [P-1]
_cell_length_a [5.6468]
_cell_length_b [6.1160]
_cell_length_c [10.9026]
_cell_angle_alpha [94.8426]
_cell_angle_beta [92.1890]
_cell_angle_gamma [105.9120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AcPS5]
_chemical_formula_sum '[Ac2 P2 S10]'
_cell_volume [360.0673]
_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  2  0.4600  0.9646  0.2440  1
  P  P1  1  0.0000  0.0000  0.0000  1
  P  P2  1  0.0000  0.5000  0.5000  1
  S  S3  2  0.0597  0.2987  0.3352  1
  S  S4  2  0.0961  0.1845  0.8371  1
  S  S5  2  0.2557  0.8157  0.9680  1
  S  S6  2  0.3234  0.7762  0.4966  1
  S  S7  2  0.3522  0.4320  0.2335  1
]