data_[La2Au2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.5120]
_cell_length_b [9.2855]
_cell_length_c [7.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LaAuS2]
_chemical_formula_sum '[La2 Au2 S4]'
_cell_volume [231.1431]
_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  2  0.3258  0.1397  0.8414  1.0
  Au  Au1  2  0.3411  0.4997  0.6069  1.0
  S  S2  2  0.8259  0.0580  0.3414  1.0
  S  S3  2  0.8411  0.3401  0.8580  1.0
]