data_[Al3As1Se3]
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 [3.8900]
_cell_length_b [7.9395]
_cell_length_c [18.1286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al3AsSe3]
_chemical_formula_sum '[Al3 As1 Se3]'
_cell_volume [559.9038]
_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  0.5000  0.2185  0.5044  1
  Al  Al1  1  0.0000  0.5000  0.4893  1
  As  As2  1  0.5000  0.5000  0.5754  1
  Se  Se3  2  0.0000  0.2393  0.4180  1
  Se  Se4  1  0.5000  0.0000  0.5906  1
]