data_[La8Ti4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7655]
_cell_length_b [16.4024]
_cell_length_c [11.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2TiNiS5]
_chemical_formula_sum '[La8 Ti4 Ni4 S20]'
_cell_volume [701.1483]
_cell_formula_units_Z [4]
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  0.0000  0.1165  0.6948  1.0
  La  La1  4  0.0000  0.1261  0.3159  1.0
  Ti  Ti2  4  0.0000  0.1847  0.0117  1.0
  Ni  Ni3  4  0.0000  0.4246  0.4428  1.0
  S  S4  4  0.0000  0.0491  0.0439  1.0
  S  S5  4  0.0000  0.2938  0.6601  1.0
  S  S6  4  0.0000  0.3047  0.3665  1.0
  S  S7  4  0.0000  0.3444  0.0083  1.0
  S  S8  4  0.0000  0.4996  0.2801  1.0
]