data_[Al5As3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9858]
_cell_length_b [11.9529]
_cell_length_c [5.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al5(AsSe)3]
_chemical_formula_sum '[Al5 As3 Se3]'
_cell_volume [272.7804]
_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
[
  Al  Al0  2  0.0000  0.1584  0.0012  1
  Al  Al1  2  0.5000  0.3310  0.4931  1
  Al  Al2  1  0.0000  0.5000  0.9890  1
  As  As3  2  0.0000  0.3276  0.7470  1
  As  As4  1  0.5000  0.5000  0.2442  1
  Se  Se5  2  0.5000  0.1592  0.2621  1
  Se  Se6  1  0.0000  0.0000  0.7600  1
]