data_[Sc21Co3Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Co  1.8800  1.3500  0.7683
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.4191]
_cell_length_b [13.4191]
_cell_length_c [9.3082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc7CoCl12]
_chemical_formula_sum '[Sc21 Co3 Cl36]'
_cell_volume [1451.5904]
_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  18  0.0432  0.8784  0.8554  1.0
  Sc  Sc1  3  0.0000  0.0000  0.5000  1.0
  Co  Co2  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  18  0.0240  0.4386  0.6547  1.0
  Cl  Cl4  18  0.0466  0.8792  0.3377  1.0
]