data_[La12As6S4Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7071]
_cell_length_b [4.3150]
_cell_length_c [8.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6As3S2Br]
_chemical_formula_sum '[La12 As6 S4 Br2]'
_cell_volume [676.3682]
_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  0.0028  0.0000  0.2679  1.0
  La  La1  4  0.1682  0.5000  0.5823  1.0
  La  La2  4  0.1740  0.5000  0.0910  1.0
  As  As3  4  0.1630  0.0000  0.8343  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1672  0.0000  0.3335  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]