data_[Sc3Ag21Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.5944]
_cell_length_b [17.5944]
_cell_length_c [6.5981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScAg7Cl12]
_chemical_formula_sum '[Sc3 Ag21 Cl36]'
_cell_volume [1768.8859]
_cell_formula_units_Z [3]
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
[
  Sc  Sc0  3  0.0000  0.0000  0.0000  1
  Ag  Ag1  18  0.0619  0.2526  0.9611  1
  Ag  Ag2  3  0.0000  0.0000  0.5000  1
  Cl  Cl3  18  0.0144  0.1211  0.2276  1
  Cl  Cl4  18  0.0164  0.5740  0.7036  1
]