data_[Sc3S1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.4166]
_cell_length_b [7.4166]
_cell_length_c [6.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sc3SCl7]
_chemical_formula_sum '[Sc3 S1 Cl7]'
_cell_volume [310.1491]
_cell_formula_units_Z [1]
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  0.5064  0.0127  0.2233  1.0
  S  S1  1  0.6667  0.3333  0.4366  1.0
  Cl  Cl2  3  0.1752  0.3505  0.4256  1.0
  Cl  Cl3  3  0.3491  0.1746  0.0020  1.0
  Cl  Cl4  1  0.3333  0.6667  0.9954  1.0
]