data_[Sc3Cr3In6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.4563]
_cell_length_b [6.4563]
_cell_length_c [17.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ScCr(InS3)2]
_chemical_formula_sum '[Sc3 Cr3 In6 S18]'
_cell_volume [625.7575]
_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  0.3191  1.0
  Cr  Cr1  3  0.0000  0.0000  0.8224  1.0
  In  In2  3  0.0000  0.0000  0.0269  1.0
  In  In3  3  0.0000  0.0000  0.5205  1.0
  S  S4  9  0.0014  0.6300  0.0809  1.0
  S  S5  9  0.0186  0.3029  0.9100  1.0
]