data_[La2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7175]
_cell_length_b [3.8434]
_cell_length_c [10.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(ScS2)3]
_chemical_formula_sum '[La2 Sc6 S12]'
_cell_volume [424.9364]
_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
[
  La  La0  2  0.0549  0.7500  0.7005  1.0
  Sc  Sc1  2  0.1603  0.7500  0.0910  1.0
  Sc  Sc2  2  0.3234  0.2500  0.5015  1.0
  Sc  Sc3  2  0.4512  0.7500  0.8366  1.0
  S  S4  2  0.0819  0.2500  0.9146  1.0
  S  S5  2  0.1284  0.7500  0.4647  1.0
  S  S6  2  0.2046  0.2500  0.2482  1.0
  S  S7  2  0.2801  0.2500  0.7341  1.0
  S  S8  2  0.3892  0.7500  0.0535  1.0
  S  S9  2  0.4777  0.7500  0.6118  1.0
]