data_[Ca8Ac4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1884]
_cell_length_b [13.8323]
_cell_length_c [12.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca2AcS4]
_chemical_formula_sum '[Ca8 Ac4 S16]'
_cell_volume [724.6375]
_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
[
  Ca  Ca0  8  0.0000  0.1280  0.0624  1
  Ac  Ac1  4  0.0000  0.3969  0.2500  1
  S  S2  8  0.0000  0.2335  0.6331  1
  S  S3  4  0.0000  0.0379  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]