data_[La12Si4Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9300]
_cell_length_b [4.3319]
_cell_length_c [8.6731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Si2Se3S]
_chemical_formula_sum '[La12 Si4 Se6 S2]'
_cell_volume [690.8042]
_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  0.0035  0.0000  0.2449  1
  La  La1  4  0.1645  0.5000  0.0902  1
  La  La2  4  0.1689  0.5000  0.5773  1
  Si  Si3  4  0.1645  0.0000  0.3290  1
  Se  Se4  4  0.1659  0.0000  0.8342  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]