data_[Al2Se2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5998]
_cell_length_b [6.9094]
_cell_length_c [13.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlSeBr7]
_chemical_formula_sum '[Al2 Se2 Br14]'
_cell_volume [708.5957]
_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
[
  Al  Al0  2  0.3202  0.0107  0.1612  1.0
  Se  Se1  2  0.9845  0.3940  0.0052  1.0
  Br  Br2  2  0.0368  0.4002  0.3793  1.0
  Br  Br3  2  0.0395  0.1049  0.1886  1.0
  Br  Br4  2  0.3240  0.1474  0.0076  1.0
  Br  Br5  2  0.3526  0.3211  0.6591  1.0
  Br  Br6  2  0.5538  0.1474  0.2843  1.0
  Br  Br7  2  0.7636  0.4261  0.5610  1.0
  Br  Br8  2  0.7899  0.1619  0.9036  1.0
]