data_[La12Fe2S4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3356]
_cell_length_b [12.4450]
_cell_length_c [7.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6FeS2Cl3]
_chemical_formula_sum '[La12 Fe2 S4 Cl6]'
_cell_volume [626.9973]
_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  8  0.2287  0.1547  0.2178  1
  La  La1  4  0.2490  0.5000  0.2372  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.3329  0.0000  1
  Cl  Cl4  4  0.0000  0.1775  0.5000  1
  Cl  Cl5  2  0.0000  0.5000  0.5000  1
]