data_[La8Se2Br10]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8114]
_cell_length_b [4.2131]
_cell_length_c [8.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4SeBr5]
_chemical_formula_sum '[La8 Se2 Br10]'
_cell_volume [676.5254]
_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  0.0007  0.0000  0.7728  1
  La  La1  4  0.1562  0.5000  0.0798  1
  Se  Se2  2  0.0000  0.5000  0.0000  1
  Br  Br3  4  0.1665  0.0000  0.3366  1
  Br  Br4  4  0.1712  0.0000  0.8250  1
  Br  Br5  2  0.0000  0.5000  0.5000  1
]