data_[La3Se3Br3]
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 [Pm]
_cell_length_a [7.6756]
_cell_length_b [4.4529]
_cell_length_c [22.3805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaSeBr]
_chemical_formula_sum '[La3 Se3 Br3]'
_cell_volume [764.9371]
_cell_formula_units_Z [3]
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  1  0.2935  0.5000  0.5293  1
  La  La1  1  0.4902  0.0000  0.3705  1
  La  La2  1  0.7508  0.0000  0.6079  1
  Se  Se3  1  0.2608  0.5000  0.3951  1
  Se  Se4  1  0.5240  0.5000  0.6371  1
  Se  Se5  1  0.5402  0.0000  0.4989  1
  Br  Br6  1  0.0199  0.0000  0.5068  1
  Br  Br7  1  0.0219  0.5000  0.6421  1
  Br  Br8  1  0.6982  0.5000  0.3123  1
]