data_[La12C6S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0595]
_cell_length_b [3.9797]
_cell_length_c [8.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6C3S2Br]
_chemical_formula_sum '[La12 C6 S4 Br2]'
_cell_volume [573.9382]
_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  4  0.0110  0.0000  0.7156  1.0
  La  La1  4  0.1615  0.5000  0.5989  1.0
  La  La2  4  0.1794  0.5000  0.0645  1.0
  C  C3  4  0.1681  0.0000  0.8308  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1640  0.0000  0.3277  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]