data_[La4Se1S2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2892]
_cell_length_b [4.2226]
_cell_length_c [7.4521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4SeS2Br]
_chemical_formula_sum '[La4 Se1 S2 Br1]'
_cell_volume [216.6501]
_cell_formula_units_Z [1]
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  2  0.2515  0.0000  0.7259  1
  La  La1  2  0.2692  0.5000  0.2804  1
  Se  Se2  1  0.5000  0.5000  0.0000  1
  S  S3  1  0.0000  0.5000  0.5000  1
  S  S4  1  0.5000  0.0000  0.5000  1
  Br  Br5  1  0.0000  0.0000  0.0000  1
]