data_[La8Zr4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  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 [3.8546]
_cell_length_b [16.5435]
_cell_length_c [11.7985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ZrNiS5]
_chemical_formula_sum '[La8 Zr4 Ni4 S20]'
_cell_volume [752.3661]
_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  0.1166  0.3373  1.0
  La  La1  4  0.0000  0.1204  0.6969  1.0
  Zr  Zr2  4  0.0000  0.1777  0.0173  1.0
  Ni  Ni3  4  0.0000  0.4334  0.4292  1.0
  S  S4  4  0.0000  0.0278  0.0229  1.0
  S  S5  4  0.0000  0.3039  0.6740  1.0
  S  S6  4  0.0000  0.3058  0.3664  1.0
  S  S7  4  0.0000  0.3419  0.0169  1.0
  S  S8  4  0.0000  0.4999  0.2630  1.0
]