data_[La4Zr4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2893]
_cell_length_b [3.8622]
_cell_length_c [13.5719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaZrS3]
_chemical_formula_sum '[La4 Zr4 S12]'
_cell_volume [434.5018]
_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  0.0778  0.7500  0.6724  1.0
  Zr  Zr1  4  0.1570  0.2500  0.9479  1.0
  S  S2  4  0.0285  0.2500  0.1174  1.0
  S  S3  4  0.1569  0.2500  0.5139  1.0
  S  S4  4  0.1968  0.7500  0.2825  1.0
]