data_[Al2H2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [6.1903]
_cell_length_b [5.5561]
_cell_length_c [5.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [AlHSe2]
_chemical_formula_sum '[Al2 H2 Se4]'
_cell_volume [192.6969]
_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  0.0000  0.3608  1.0
  H  H1  2  0.2500  0.9603  0.8155  1.0
  Se  Se2  2  0.2500  0.2378  0.1414  1.0
  Se  Se3  2  0.2500  0.7652  0.6214  1.0
]