data_[Al2As2H4Se8]
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
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2568]
_cell_length_b [8.9734]
_cell_length_c [6.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlAs(HSe2)2]
_chemical_formula_sum '[Al2 As2 H4 Se8]'
_cell_volume [397.7677]
_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  0.0000  0.8254  0.0165  1.0
  As  As1  2  0.0000  0.1443  0.5075  1.0
  H  H2  4  0.1465  0.6654  0.5931  1.0
  Se  Se3  4  0.2333  0.3302  0.5634  1.0
  Se  Se4  2  0.0000  0.0876  0.0845  1.0
  Se  Se5  2  0.0000  0.7814  0.5785  1.0
]