data_[La4Ta2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1111]
_cell_length_b [7.5964]
_cell_length_c [10.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2TaS6]
_chemical_formula_sum '[La4 Ta2 S12]'
_cell_volume [418.4400]
_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  4  0.2079  0.1112  0.7579  1.0
  Ta  Ta1  2  0.5000  0.0000  0.5000  1.0
  S  S2  4  0.1158  0.1608  0.4526  1.0
  S  S3  4  0.2953  0.7080  0.4512  1.0
  S  S4  4  0.3310  0.0247  0.2364  1.0
]