data_[Sc2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2449]
_cell_length_b [3.7636]
_cell_length_c [11.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc(SbS2)3]
_chemical_formula_sum '[Sc2 Sb6 S12]'
_cell_volume [491.3135]
_cell_formula_units_Z [2]
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  2  0.3184  0.7500  0.9738  1
  Sb  Sb1  2  0.0851  0.2500  0.1568  1
  Sb  Sb2  2  0.1640  0.7500  0.5905  1
  Sb  Sb3  2  0.4803  0.2500  0.7199  1
  S  S4  2  0.1241  0.2500  0.4444  1
  S  S5  2  0.1291  0.2500  0.9590  1
  S  S6  2  0.2395  0.7500  0.1948  1
  S  S7  2  0.2926  0.2500  0.8031  1
  S  S8  2  0.3848  0.7500  0.5691  1
  S  S9  2  0.4587  0.2500  0.0956  1
]