data_[La16Bi8Se4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.9399]
_cell_length_b [8.9703]
_cell_length_c [12.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [La4Bi2SeS]
_chemical_formula_sum '[La16 Bi8 Se4 S4]'
_cell_volume [1015.6358]
_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  8  0.0000  0.0200  0.7564  1
  La  La1  8  0.2369  0.2500  0.9897  1
  Bi  Bi2  4  0.0000  0.0000  0.5000  1
  Bi  Bi3  4  0.2500  0.2500  0.2500  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
  S  S5  4  0.2500  0.2500  0.7500  1
]