data_[La4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5434]
_cell_length_b [5.7061]
_cell_length_c [13.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaAsS3]
_chemical_formula_sum '[La4 As4 S12]'
_cell_volume [538.4972]
_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  0.1842  0.0831  0.6728  1
  As  As1  4  0.3271  0.5369  0.8563  1
  S  S2  4  0.0788  0.5797  0.6984  1
  S  S3  4  0.1907  0.6516  0.9779  1
  S  S4  4  0.4946  0.6417  0.3449  1
]