data_[La12As2S4Br6]
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 [7.3123]
_cell_length_b [12.6702]
_cell_length_c [7.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6AsS2Br3]
_chemical_formula_sum '[La12 As2 S4 Br6]'
_cell_volume [677.6606]
_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  8  0.2436  0.1715  0.2149  1
  La  La1  4  0.2260  0.5000  0.2108  1
  As  As2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.3322  0.0000  1
  Br  Br4  4  0.0000  0.1601  0.5000  1
  Br  Br5  2  0.0000  0.5000  0.5000  1
]